Vibrational Frequencies calculated at CCSD/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 |
A' |
3318 |
3196 |
0.09 |
|
|
|
| 2 |
A' |
3204 |
3087 |
2.54 |
|
|
|
| 3 |
A' |
1730 |
1667 |
122.65 |
|
|
|
| 4 |
A' |
1408 |
1356 |
1.63 |
|
|
|
| 5 |
A' |
1200 |
1157 |
167.71 |
|
|
|
| 6 |
A' |
953 |
918 |
43.61 |
|
|
|
| 7 |
A' |
704 |
678 |
38.19 |
|
|
|
| 8 |
A' |
428 |
413 |
2.02 |
|
|
|
| 9 |
A' |
368 |
354 |
0.05 |
|
|
|
| 10 |
A" |
872 |
840 |
50.98 |
|
|
|
| 11 |
A" |
721 |
694 |
0.21 |
|
|
|
| 12 |
A" |
505 |
486 |
1.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7704.7 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 7422.7 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.