Vibrational Frequencies calculated at QCISD/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 |
3097 |
2980 |
38.22 |
|
|
|
2 |
A1 |
1567 |
1508 |
0.49 |
|
|
|
3 |
A1 |
1143 |
1100 |
99.47 |
|
|
|
4 |
A1 |
537 |
517 |
5.39 |
|
|
|
5 |
A2 |
1293 |
1245 |
0.00 |
|
|
|
6 |
B1 |
3169 |
3050 |
27.45 |
|
|
|
7 |
B1 |
1205 |
1159 |
17.52 |
|
|
|
8 |
B2 |
1482 |
1427 |
16.15 |
|
|
|
9 |
B2 |
1135 |
1092 |
246.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7313.3 cm
-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 7038.3 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.