Vibrational Frequencies calculated at CCSD=FULL/cc-pVTZ
| 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 |
3231 |
3063 |
1.26 |
|
|
|
| 2 |
A1 |
1711 |
1622 |
59.32 |
|
|
|
| 3 |
A1 |
1439 |
1364 |
0.00 |
|
|
|
| 4 |
A1 |
621 |
589 |
13.35 |
|
|
|
| 5 |
A1 |
304 |
288 |
0.06 |
|
|
|
| 6 |
A2 |
723 |
686 |
0.00 |
|
|
|
| 7 |
B1 |
961 |
911 |
44.71 |
|
|
|
| 8 |
B1 |
486 |
460 |
4.24 |
|
|
|
| 9 |
B2 |
3307 |
3135 |
0.06 |
|
|
|
| 10 |
B2 |
1142 |
1083 |
87.20 |
|
|
|
| 11 |
B2 |
824 |
782 |
68.53 |
|
|
|
| 12 |
B2 |
379 |
359 |
0.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7563.5 cm
-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 7171.0 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.