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 |
3151 |
2985 |
15.71 |
|
|
|
| 2 |
A1 |
1507 |
1428 |
4.23 |
|
|
|
| 3 |
A1 |
885 |
838 |
0.92 |
|
|
|
| 4 |
B1 |
962 |
912 |
56.04 |
|
|
|
| 5 |
B2 |
3253 |
3083 |
2.59 |
|
|
|
| 6 |
B2 |
955 |
905 |
6.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5356.7 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 5075.4 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.