Vibrational Frequencies calculated at QCISD(T)/aug-cc-pVDZ
| 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 |
1777 |
1738 |
|
|
|
|
| 2 |
A1 |
1010 |
988 |
|
|
|
|
| 3 |
A1 |
608 |
594 |
|
|
|
|
| 4 |
A1 |
425 |
416 |
|
|
|
|
| 5 |
A1 |
254 |
249 |
|
|
|
|
| 6 |
A2 |
153 |
150 |
|
|
|
|
| 7 |
B1 |
545 |
533 |
|
|
|
|
| 8 |
B1 |
309 |
302 |
|
|
|
|
| 9 |
B2 |
1306 |
1277 |
|
|
|
|
| 10 |
B2 |
987 |
965 |
|
|
|
|
| 11 |
B2 |
453 |
443 |
|
|
|
|
| 12 |
B2 |
181 |
177 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4004.2 cm
-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 3915.3 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.