Vibrational Frequencies calculated at B97D3/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3103 |
3042 |
23.14 |
|
|
|
2 |
A' |
3064 |
3004 |
74.71 |
|
|
|
3 |
A' |
3062 |
3002 |
56.78 |
|
|
|
4 |
A' |
2987 |
2929 |
23.51 |
|
|
|
5 |
A' |
2849 |
2793 |
44.57 |
|
|
|
6 |
A' |
1514 |
1484 |
6.39 |
|
|
|
7 |
A' |
1504 |
1475 |
4.08 |
|
|
|
8 |
A' |
1461 |
1432 |
0.83 |
|
|
|
9 |
A' |
1409 |
1382 |
1.28 |
|
|
|
10 |
A' |
1305 |
1280 |
5.19 |
|
|
|
11 |
A' |
1193 |
1170 |
1.13 |
|
|
|
12 |
A' |
1082 |
1061 |
1.20 |
|
|
|
13 |
A' |
976 |
957 |
1.25 |
|
|
|
14 |
A' |
805 |
789 |
0.01 |
|
|
|
15 |
A' |
500 |
490 |
21.32 |
|
|
|
16 |
A' |
387 |
379 |
17.48 |
|
|
|
17 |
A' |
358 |
351 |
1.67 |
|
|
|
18 |
A' |
256 |
251 |
0.12 |
|
|
|
19 |
A" |
3201 |
3138 |
24.52 |
|
|
|
20 |
A" |
3060 |
3000 |
24.17 |
|
|
|
21 |
A" |
3058 |
2998 |
3.29 |
|
|
|
22 |
A" |
2983 |
2925 |
46.40 |
|
|
|
23 |
A" |
1494 |
1465 |
1.92 |
|
|
|
24 |
A" |
1490 |
1461 |
0.14 |
|
|
|
25 |
A" |
1393 |
1366 |
1.63 |
|
|
|
26 |
A" |
1314 |
1288 |
2.10 |
|
|
|
27 |
A" |
1168 |
1145 |
0.31 |
|
|
|
28 |
A" |
959 |
940 |
0.00 |
|
|
|
29 |
A" |
937 |
919 |
0.88 |
|
|
|
30 |
A" |
897 |
880 |
0.50 |
|
|
|
31 |
A" |
371 |
364 |
0.10 |
|
|
|
32 |
A" |
225 |
220 |
0.01 |
|
|
|
33 |
A" |
75 |
74 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25219.1 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 24724.8 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at B97D3/6-31G*
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