Vibrational Frequencies calculated at QCISD/TZVP
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 |
2499 |
2387 |
25.23 |
|
|
|
2 |
A1 |
1803 |
1722 |
10.76 |
|
|
|
3 |
A1 |
1022 |
976 |
0.00 |
|
|
|
4 |
A1 |
928 |
886 |
22.11 |
|
|
|
5 |
A2 |
1221 |
1167 |
0.00 |
|
|
|
6 |
B1 |
2512 |
2400 |
52.48 |
|
|
|
7 |
B1 |
843 |
805 |
22.44 |
|
|
|
8 |
B2 |
1412 |
1349 |
541.89 |
|
|
|
9 |
B2 |
1140 |
1089 |
213.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6689.9 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 6390.9 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.