Vibrational Frequencies calculated at CISD/cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3537 |
3260 |
1.56 |
|
|
|
2 |
A' |
1386 |
1277 |
49.51 |
|
|
|
3 |
A' |
1074 |
990 |
32.19 |
|
|
|
4 |
A' |
541 |
499 |
3.52 |
|
|
|
5 |
A" |
1544 |
1423 |
14.99 |
|
|
|
6 |
A" |
1015 |
936 |
139.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4548.5 cm
-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 4192.8 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.