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 |
2685 |
2544 |
35.40 |
|
|
|
2 |
A1 |
2196 |
2081 |
103.81 |
|
|
|
3 |
A1 |
1410 |
1336 |
61.30 |
|
|
|
4 |
A1 |
1024 |
970 |
1.76 |
|
|
|
5 |
A2 |
869 |
823 |
0.00 |
|
|
|
6 |
B1 |
2807 |
2660 |
83.23 |
|
|
|
7 |
B1 |
1089 |
1032 |
1.84 |
|
|
|
8 |
B2 |
2064 |
1955 |
0.11 |
|
|
|
9 |
B2 |
756 |
716 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7449.6 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 7058.5 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.