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 |
3117 |
2953 |
44.71 |
|
|
|
| 2 |
A1 |
1583 |
1500 |
3.04 |
|
|
|
| 3 |
A1 |
1150 |
1090 |
111.48 |
|
|
|
| 4 |
A1 |
546 |
517 |
6.21 |
|
|
|
| 5 |
A2 |
1318 |
1249 |
0.00 |
|
|
|
| 6 |
B1 |
3191 |
3023 |
40.64 |
|
|
|
| 7 |
B1 |
1225 |
1161 |
24.23 |
|
|
|
| 8 |
B2 |
1525 |
1445 |
38.20 |
|
|
|
| 9 |
B2 |
1145 |
1085 |
246.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7399.9 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 7011.4 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.