Vibrational Frequencies calculated at CCSD(T)/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' |
3251 |
3129 |
|
|
|
|
| 2 |
A' |
3154 |
3035 |
|
|
|
|
| 3 |
A' |
2375 |
2286 |
|
|
|
|
| 4 |
A' |
1478 |
1423 |
|
|
|
|
| 5 |
A' |
1044 |
1005 |
|
|
|
|
| 6 |
A' |
962 |
926 |
|
|
|
|
| 7 |
A' |
754 |
726 |
|
|
|
|
| 8 |
A" |
892 |
859 |
|
|
|
|
| 9 |
A" |
829 |
798 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7369.7 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 7093.3 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.