Vibrational Frequencies calculated at CCSD/cc-pVTZ
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' |
3805 |
3582 |
100.76 |
|
|
|
2 |
A' |
1819 |
1712 |
429.73 |
|
|
|
3 |
A' |
1412 |
1329 |
303.86 |
|
|
|
4 |
A' |
1376 |
1295 |
85.48 |
|
|
|
5 |
A' |
971 |
914 |
146.80 |
|
|
|
6 |
A' |
700 |
659 |
0.35 |
|
|
|
7 |
A' |
613 |
577 |
10.80 |
|
|
|
8 |
A" |
815 |
767 |
14.36 |
|
|
|
9 |
A" |
497 |
467 |
120.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6003.9 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 5650.9 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.