Vibrational Frequencies calculated at QCISD/cc-pV(T+d)Z
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 |
3106 |
2966 |
24.99 |
|
|
|
2 |
A1 |
1518 |
1449 |
3.53 |
|
|
|
3 |
A1 |
1092 |
1042 |
11.39 |
|
|
|
4 |
B1 |
1032 |
985 |
39.36 |
|
|
|
5 |
B2 |
3194 |
3049 |
5.79 |
|
|
|
6 |
B2 |
1014 |
968 |
1.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5477.9 cm
-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 5229.8 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.