Vibrational Frequencies calculated at CCSD=FULL/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 |
A1 |
2271 |
2152 |
66.32 |
|
|
|
2 |
A1 |
1624 |
1539 |
35.87 |
|
|
|
3 |
A1 |
964 |
913 |
79.84 |
|
|
|
4 |
A1 |
694 |
658 |
51.84 |
|
|
|
5 |
A2 |
855 |
810 |
0.00 |
|
|
|
6 |
B1 |
1644 |
1558 |
75.00 |
|
|
|
7 |
B1 |
883 |
837 |
149.97 |
|
|
|
8 |
B2 |
2275 |
2156 |
129.75 |
|
|
|
9 |
B2 |
762 |
722 |
113.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5986.1 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 5671.8 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.