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 |
A |
3741 |
3545 |
51.75 |
|
|
|
| 2 |
A |
3542 |
3356 |
21.86 |
|
|
|
| 3 |
A |
1647 |
1560 |
26.72 |
|
|
|
| 4 |
A |
1625 |
1540 |
191.66 |
|
|
|
| 5 |
A |
1272 |
1205 |
100.52 |
|
|
|
| 6 |
A |
1101 |
1043 |
105.43 |
|
|
|
| 7 |
A |
687 |
651 |
8.24 |
|
|
|
| 8 |
A |
624 |
592 |
6.66 |
|
|
|
| 9 |
A |
396 |
375 |
325.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7317.7 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 6933.6 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.