Vibrational Frequencies calculated at QCISD/6-31G(2df,p)
| 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' |
3549 |
3362 |
0.21 |
|
|
|
| 2 |
A' |
3126 |
2962 |
34.16 |
|
|
|
| 3 |
A' |
3041 |
2881 |
61.31 |
|
|
|
| 4 |
A' |
1700 |
1611 |
21.31 |
|
|
|
| 5 |
A' |
1535 |
1454 |
5.37 |
|
|
|
| 6 |
A' |
1492 |
1413 |
1.51 |
|
|
|
| 7 |
A' |
1210 |
1147 |
11.12 |
|
|
|
| 8 |
A' |
1087 |
1030 |
6.90 |
|
|
|
| 9 |
A' |
899 |
852 |
139.10 |
|
|
|
| 10 |
A" |
3630 |
3439 |
0.33 |
|
|
|
| 11 |
A" |
3164 |
2998 |
25.65 |
|
|
|
| 12 |
A" |
1553 |
1471 |
2.10 |
|
|
|
| 13 |
A" |
1382 |
1309 |
0.06 |
|
|
|
| 14 |
A" |
992 |
940 |
0.00 |
|
|
|
| 15 |
A" |
322 |
305 |
36.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14340.7 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 13586.4 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.