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 |
A' |
3788 |
3619 |
91.96 |
|
|
|
2 |
A' |
1755 |
1677 |
431.96 |
|
|
|
3 |
A' |
1373 |
1312 |
307.88 |
|
|
|
4 |
A' |
1344 |
1284 |
87.80 |
|
|
|
5 |
A' |
934 |
892 |
161.89 |
|
|
|
6 |
A' |
675 |
645 |
4.39 |
|
|
|
7 |
A' |
597 |
570 |
9.91 |
|
|
|
8 |
A" |
752 |
719 |
9.66 |
|
|
|
9 |
A" |
434 |
414 |
137.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5826.2 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 5565.8 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.