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 |
1857 |
1760 |
175.04 |
|
|
|
| 2 |
A1 |
1079 |
1023 |
176.43 |
|
|
|
| 3 |
A1 |
650 |
617 |
3.36 |
|
|
|
| 4 |
A1 |
449 |
426 |
0.92 |
|
|
|
| 5 |
A1 |
262 |
249 |
0.10 |
|
|
|
| 6 |
A2 |
161 |
153 |
0.00 |
|
|
|
| 7 |
B1 |
636 |
603 |
6.86 |
|
|
|
| 8 |
B1 |
340 |
323 |
0.03 |
|
|
|
| 9 |
B2 |
1400 |
1328 |
139.11 |
|
|
|
| 10 |
B2 |
1031 |
977 |
105.88 |
|
|
|
| 11 |
B2 |
473 |
448 |
0.31 |
|
|
|
| 12 |
B2 |
191 |
181 |
2.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4264.4 cm
-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 4043.1 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.