Vibrational Frequencies calculated at MP2=FULL/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 |
3139 |
2980 |
43.29 |
105.79 |
0.08 |
0.16 |
| 2 |
A1 |
1584 |
1504 |
1.09 |
4.09 |
0.72 |
0.84 |
| 3 |
A1 |
1151 |
1093 |
98.94 |
3.72 |
0.23 |
0.37 |
| 4 |
A1 |
541 |
513 |
4.95 |
1.50 |
0.66 |
0.80 |
| 5 |
A2 |
1314 |
1248 |
0.00 |
6.32 |
0.75 |
0.86 |
| 6 |
B1 |
3206 |
3043 |
36.75 |
39.56 |
0.75 |
0.86 |
| 7 |
B1 |
1216 |
1155 |
19.66 |
1.41 |
0.75 |
0.86 |
| 8 |
B2 |
1502 |
1426 |
19.88 |
1.90 |
0.75 |
0.86 |
| 9 |
B2 |
1147 |
1089 |
232.73 |
2.70 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7399.4 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 7025.0 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.