Vibrational Frequencies calculated at CCD/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 |
3114 |
2965 |
22.34 |
|
|
|
2 |
A1 |
1526 |
1453 |
1.99 |
|
|
|
3 |
A1 |
1127 |
1074 |
5.14 |
|
|
|
4 |
B1 |
1039 |
989 |
42.98 |
|
|
|
5 |
B2 |
3202 |
3049 |
5.51 |
|
|
|
6 |
B2 |
1021 |
972 |
1.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5514.3 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 5250.7 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.