Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVQZ
| 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' |
3563 |
3408 |
0.70 |
124.01 |
0.06 |
0.11 |
| 2 |
A' |
3143 |
3006 |
24.30 |
83.04 |
0.40 |
0.57 |
| 3 |
A' |
3054 |
2921 |
66.31 |
163.35 |
0.05 |
0.10 |
| 4 |
A' |
1666 |
1593 |
21.59 |
2.21 |
0.73 |
0.84 |
| 5 |
A' |
1525 |
1459 |
6.49 |
4.59 |
0.70 |
0.82 |
| 6 |
A' |
1472 |
1408 |
1.65 |
0.40 |
0.52 |
0.68 |
| 7 |
A' |
1184 |
1132 |
5.79 |
0.43 |
0.07 |
0.13 |
| 8 |
A' |
1090 |
1042 |
13.09 |
9.97 |
0.12 |
0.21 |
| 9 |
A' |
831 |
795 |
140.89 |
1.23 |
0.24 |
0.39 |
| 10 |
A" |
3658 |
3499 |
6.77 |
41.65 |
0.75 |
0.86 |
| 11 |
A" |
3184 |
3045 |
19.58 |
49.41 |
0.75 |
0.86 |
| 12 |
A" |
1545 |
1478 |
4.92 |
5.08 |
0.75 |
0.86 |
| 13 |
A" |
1356 |
1297 |
0.11 |
0.31 |
0.75 |
0.86 |
| 14 |
A" |
980 |
938 |
0.01 |
0.07 |
0.75 |
0.86 |
| 15 |
A" |
299 |
286 |
31.52 |
0.15 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14274.9 cm
-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 13652.5 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.