Vibrational Frequencies calculated at MP3/cc-pVTZ
| 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' |
3568 |
3370 |
0.14 |
|
|
|
| 2 |
A' |
3124 |
2951 |
34.44 |
|
|
|
| 3 |
A' |
3042 |
2874 |
67.94 |
|
|
|
| 4 |
A' |
1688 |
1595 |
20.72 |
|
|
|
| 5 |
A' |
1525 |
1441 |
5.64 |
|
|
|
| 6 |
A' |
1477 |
1396 |
1.59 |
|
|
|
| 7 |
A' |
1200 |
1133 |
9.65 |
|
|
|
| 8 |
A' |
1089 |
1029 |
9.53 |
|
|
|
| 9 |
A' |
881 |
833 |
139.87 |
|
|
|
| 10 |
A" |
3646 |
3445 |
0.85 |
|
|
|
| 11 |
A" |
3159 |
2984 |
27.92 |
|
|
|
| 12 |
A" |
1544 |
1459 |
3.27 |
|
|
|
| 13 |
A" |
1374 |
1298 |
0.10 |
|
|
|
| 14 |
A" |
988 |
933 |
0.01 |
|
|
|
| 15 |
A" |
308 |
291 |
34.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14306.5 cm
-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 13515.3 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.