Vibrational Frequencies calculated at CCSD/cc-pVQZ
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 |
3223 |
3063 |
27.10 |
|
|
|
2 |
A1 |
2237 |
2127 |
679.31 |
|
|
|
3 |
A1 |
1439 |
1368 |
13.95 |
|
|
|
4 |
A1 |
1178 |
1120 |
4.39 |
|
|
|
5 |
B1 |
613 |
583 |
66.60 |
|
|
|
6 |
B1 |
556 |
528 |
52.17 |
|
|
|
7 |
B2 |
3330 |
3165 |
7.60 |
|
|
|
8 |
B2 |
1010 |
960 |
3.35 |
|
|
|
9 |
B2 |
450 |
428 |
3.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7018.3 cm
-1
Scaled (by 0.9505) Zero Point Vibrational Energy (zpe) 6670.9 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.