Vibrational Frequencies calculated at CCSD/aug-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 |
A' |
3253 |
3253 |
0.36 |
|
|
|
2 |
A' |
3159 |
3159 |
3.64 |
|
|
|
3 |
A' |
2383 |
2383 |
85.74 |
|
|
|
4 |
A' |
1476 |
1476 |
2.09 |
|
|
|
5 |
A' |
1046 |
1046 |
24.37 |
|
|
|
6 |
A' |
1009 |
1009 |
0.98 |
|
|
|
7 |
A' |
751 |
751 |
1.30 |
|
|
|
8 |
A" |
921 |
921 |
41.17 |
|
|
|
9 |
A" |
861 |
861 |
24.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7429.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7429.2 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.