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Here are the results of the\
computations on HBr. In general\
the larger the basis set the more accurate the calculation, although\
some basis sets are more well suited to certain types of calculations\
than others. This is demonstrated by comparing the calculated\
bond lengths and dipole moments with the literature.\
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Here is displayed HBr's HOMO.\
It's difficult to evaluate the accuracy of this result without a\
basis for comparison.\
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Basis Set \ | \
Bond Length \ | \
3-21G \ | \
1.432407 | \
6-31G \ | \
1.429702 | \
DZV \ | \
1.416607 | \
Literature \ | \
1.41451 | \
Number of diffuse orbital \ functions included in basis set | \
3-21G | \6-31G | \DZV | \
0 | \1.322598 | \1.429702 | \1.500531 | \
3 | \failure | \1.146224 | \1.0979278 | \
5 | \failure | \0.978147 | \0.951230 | \
7 | \failure | \0.951641 | \0.970366 | \
3-21G | \6-31G | \DZV | \Literature | \
62460.53 | \62625.91 | \61888.18 | \2500 | \
113392.79 | \110478.65 | \110387.62 | \\ | \
194016.17 | \117185.39 | \169565.38 | \\ | \
194281.11 | \129661.68 | \171294.34 | \\ | \
197612.77 | \133333.86 | \171821.6 | \\ | \
198249.03 | \133687.31 | \178705.02 | \\ | \
202884.99 | \\ | \
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3-21G | \6-31G | \DZV | \Literature | \
2491 | \2672 | \2654.5 | \2649 | \
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14.01 | \2505 | \
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13.55 | \\ | \
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4.17 \ | \
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3-21G | \6-31G | \DZV | \Literature | \
62460.53 | \62625.91 | \61888.18 | \2500 | \
113392.79 | \110478.65 | \110387.62 | \\ | \
194016.17 | \117185.39 | \169565.38 | \\ | \
194281.11 | \129661.68 | \171294.34 | \\ | \
197612.77 | \133333.86 | \171821.6 | \\ | \
198249.03 | \133687.31 | \178705.02 | \\ | \
202884.99 | \\ | \
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3-21G | \6-31G | \DZV | \Literature | \
2491 | \2672 | \2654.5 | \2649 | \
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14.01 | \2505 | \
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13.55 | \\ | \
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4.17 \ | \
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