Vibrational Frequencies calculated at MP2/aug-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 |
A1 |
3121 |
2974 |
37.31 |
112.26 |
0.06 |
0.12 |
| 2 |
A1 |
1566 |
1492 |
0.31 |
2.94 |
0.74 |
0.85 |
| 3 |
A1 |
1129 |
1076 |
97.78 |
6.90 |
0.12 |
0.21 |
| 4 |
A1 |
530 |
505 |
5.02 |
1.17 |
0.58 |
0.73 |
| 5 |
A2 |
1289 |
1228 |
0.00 |
3.86 |
0.75 |
0.86 |
| 6 |
B1 |
3205 |
3054 |
23.26 |
37.06 |
0.75 |
0.86 |
| 7 |
B1 |
1200 |
1143 |
16.27 |
0.58 |
0.75 |
0.86 |
| 8 |
B2 |
1476 |
1407 |
13.13 |
0.47 |
0.75 |
0.86 |
| 9 |
B2 |
1109 |
1057 |
253.30 |
2.76 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7312.4 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 6968.0 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.