Vibrational Frequencies calculated at CBS-Q
| 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' |
3870 |
3870 |
24.53 |
75.88 |
0.68 |
0.81 |
| 2 |
A' |
3751 |
3751 |
1.96 |
136.84 |
0.18 |
0.31 |
| 3 |
A' |
3112 |
3112 |
142.74 |
127.66 |
0.39 |
0.56 |
| 4 |
A' |
1876 |
1876 |
35.80 |
12.18 |
0.53 |
0.69 |
| 5 |
A' |
1527 |
1527 |
16.04 |
7.58 |
0.50 |
0.66 |
| 6 |
A' |
1509 |
1509 |
49.51 |
7.64 |
0.36 |
0.53 |
| 7 |
A' |
1163 |
1163 |
21.34 |
4.18 |
0.68 |
0.81 |
| 8 |
A" |
1218 |
1218 |
10.18 |
1.07 |
0.75 |
0.86 |
| 9 |
A" |
813 |
813 |
257.83 |
0.41 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9419.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9419.9 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.