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 |
1622 |
1537 |
0.00 |
|
|
|
| 2 |
A1 |
746 |
707 |
0.00 |
|
|
|
| 3 |
A1 |
402 |
381 |
0.00 |
|
|
|
| 4 |
B1 |
163 |
154 |
0.00 |
|
|
|
| 5 |
B2 |
2181 |
2066 |
908.10 |
|
|
|
| 6 |
B2 |
1078 |
1021 |
540.09 |
|
|
|
| 7 |
B2 |
595 |
564 |
19.54 |
|
|
|
| 8 |
E |
1309 |
1241 |
307.79 |
|
|
|
| 8 |
E |
1309 |
1241 |
307.79 |
|
|
|
| 9 |
E |
636 |
602 |
33.19 |
|
|
|
| 9 |
E |
636 |
602 |
33.19 |
|
|
|
| 10 |
E |
563 |
533 |
0.39 |
|
|
|
| 10 |
E |
563 |
533 |
0.39 |
|
|
|
| 11 |
E |
88 |
83 |
0.00 |
|
|
|
| 11 |
E |
88 |
83 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5988.7 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 5674.3 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.