Vibrational Frequencies calculated at MP2=FULL/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 |
3653 |
3475 |
33.59 |
127.83 |
0.06 |
0.11 |
| 2 |
A1 |
2631 |
2503 |
98.16 |
140.30 |
0.07 |
0.13 |
| 3 |
A1 |
1664 |
1583 |
77.19 |
3.29 |
0.41 |
0.58 |
| 4 |
A1 |
1381 |
1313 |
69.21 |
17.75 |
0.03 |
0.07 |
| 5 |
A1 |
1175 |
1118 |
1.19 |
14.36 |
0.21 |
0.35 |
| 6 |
A2 |
869 |
827 |
0.00 |
0.69 |
0.75 |
0.86 |
| 7 |
B1 |
1033 |
982 |
25.92 |
0.23 |
0.75 |
0.86 |
| 8 |
B1 |
637 |
606 |
176.99 |
0.43 |
0.75 |
0.86 |
| 9 |
B2 |
3742 |
3561 |
38.07 |
41.24 |
0.75 |
0.86 |
| 10 |
B2 |
2718 |
2586 |
160.75 |
39.68 |
0.75 |
0.86 |
| 11 |
B2 |
1136 |
1081 |
34.58 |
0.32 |
0.75 |
0.86 |
| 12 |
B2 |
738 |
702 |
0.25 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10687.6 cm
-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 10168.2 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.