Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
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 |
3078 |
3038 |
8.40 |
|
|
|
2 |
A |
2992 |
2953 |
0.47 |
|
|
|
3 |
A |
2846 |
2809 |
58.56 |
|
|
|
4 |
A |
2828 |
2791 |
121.77 |
|
|
|
5 |
A |
1778 |
1755 |
50.69 |
|
|
|
6 |
A |
1723 |
1701 |
443.87 |
|
|
|
7 |
A |
1424 |
1405 |
8.73 |
|
|
|
8 |
A |
1378 |
1360 |
11.47 |
|
|
|
9 |
A |
1374 |
1356 |
2.62 |
|
|
|
10 |
A |
1224 |
1208 |
38.88 |
|
|
|
11 |
A |
1166 |
1150 |
14.90 |
|
|
|
12 |
A |
1063 |
1049 |
3.18 |
|
|
|
13 |
A |
1035 |
1021 |
90.64 |
|
|
|
14 |
A |
899 |
888 |
5.38 |
|
|
|
15 |
A |
850 |
839 |
106.25 |
|
|
|
16 |
A |
805 |
794 |
18.84 |
|
|
|
17 |
A |
536 |
529 |
11.61 |
|
|
|
18 |
A |
463 |
457 |
8.51 |
|
|
|
19 |
A |
282 |
278 |
6.19 |
|
|
|
20 |
A |
98 |
96 |
14.16 |
|
|
|
21 |
A |
33 |
33 |
10.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13936.8 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 13755.6 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 B97D3/6-311+G(3df,2p)
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