Vibrational Frequencies calculated at MP2/CEP-121G
| 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 |
3086 |
3012 |
34.44 |
96.72 |
0.11 |
0.19 |
| 2 |
A1 |
1530 |
1493 |
1.11 |
7.20 |
0.73 |
0.84 |
| 3 |
A1 |
996 |
972 |
87.36 |
8.96 |
0.13 |
0.24 |
| 4 |
A1 |
452 |
441 |
8.52 |
3.20 |
0.67 |
0.80 |
| 5 |
A2 |
1217 |
1188 |
0.00 |
13.88 |
0.75 |
0.86 |
| 6 |
B1 |
3214 |
3137 |
26.98 |
33.95 |
0.75 |
0.86 |
| 7 |
B1 |
1129 |
1102 |
18.25 |
3.99 |
0.75 |
0.86 |
| 8 |
B2 |
1442 |
1408 |
25.46 |
5.77 |
0.75 |
0.86 |
| 9 |
B2 |
987 |
963 |
219.05 |
6.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7026.1 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 6857.5 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.