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With the DZV calculations done, it was then possible to calculate possible IR spectrum values. These values are in the table below.
#
 Frequency
 Intensity
1
 139.39
 0.00369
2
 16.16
 0.00095
3
 12.83
 0.00172
4
 2.54
 0.00011
5
 0.25
 0
6
 0.14
 0
7
 2.54
 0.00018
8
 179.75
 0.00146
9
 195.74
 0.01734
10
 283.08
 0.19754
11
 346.19
 0.00516
12
 433.96
 0.0154
13
 498.73
 0.23631
14
 552.66
 0.03485
15
 575.13
 0.00031
16
 634.85
 0.02035
17
 787.26
 0.00076
18
 810.96
 0.00164
19
 873.37
 2.22425
20
 903.2
 0.00363
21
 1014.71
 0.00022
22
 1092.12
 0.01457
23
 1102.77
 0.00212
24
 1105.48
 0.02869
25
 1154.91
 0.00028
26
 1161.62
 0.16524
27
 1182.77
 0.16559
28
 1203.98
 0.00071
29
 1254.69
 0.13508
30
 1290.72
 0.01416
31
 1312.52
 0.00943
32
 1348.43
 0.00097
33
 1379.71
 0.01899
34
 1452.96
 0.00564
35
 1578.15
 0.08052
36
 1585.77
 0.12055
37
 1606.15
 0.13459
38
 1639.42
 0.05124
39
 1643.57
 0.35544
40
 1662.11
 0.06708
41
 1663.34
 0.57666
42
 1666.34
 0.4155
43
 1774.28
 0.04235
44
 1803.25
 0.05327
45
 3197.41
 0.88978
46
 3200.15
 1.54914
47
 3266.94
 0.87455
48
 3271.98
 0.95479
49
 3308.96
 0.81638
50
 3333.32
 0.75771
51
 3360.33
 0.65824
52
 3367.95
 0.21208
53
 3388.93
 1.17046
54
 3413.95
 0.88559

IR spectrum
This spectrum was taken from the SDBS1. The values calculated look pretty decent to the values shown on the graph.



From this table, the three most prominent vibrations were found, click below to see these animated.




 

The UV-Vis values were also calculated, below is the UV-Vis calculations.
Frequency(cm^-1)
49991.47
51524.73
66148.55
66529.61
75331.40
77130.38
77722.45
78597.10
83150.16
83793.85




1.SDBS.http://riodb01.ibase.aist.go.jp/sdbs/cgi-bin/direct_frame_top.cgi


Based on template by A. Herráez as modified by J. Gutow
Page skeleton and JavaScript generated by export to web function using Jmol 12.2.RC3 2011-08-06 04:51 on Mar 1, 2012.