Vibrational Frequencies calculated at CCSD=FULL/aug-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 |
3804 |
3618 |
4.19 |
|
|
|
2 |
A |
1425 |
1355 |
34.19 |
|
|
|
3 |
A |
963 |
916 |
3.67 |
|
|
|
4 |
A |
553 |
526 |
24.79 |
|
|
|
5 |
A |
364 |
346 |
121.26 |
|
|
|
6 |
B |
3801 |
3614 |
69.33 |
|
|
|
7 |
B |
1434 |
1363 |
48.55 |
|
|
|
8 |
B |
902 |
858 |
54.41 |
|
|
|
9 |
B |
419 |
399 |
105.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6831.5 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 6496.8 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.