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 |
A' |
3884 |
3680 |
73.52 |
|
|
|
| 2 |
A' |
3288 |
3116 |
4.24 |
|
|
|
| 3 |
A' |
3162 |
2996 |
4.35 |
|
|
|
| 4 |
A' |
1733 |
1642 |
1.15 |
|
|
|
| 5 |
A' |
1490 |
1411 |
11.13 |
|
|
|
| 6 |
A' |
1380 |
1308 |
81.71 |
|
|
|
| 7 |
A' |
1215 |
1152 |
7.62 |
|
|
|
| 8 |
A' |
944 |
895 |
96.48 |
|
|
|
| 9 |
A' |
543 |
515 |
6.00 |
|
|
|
| 10 |
A" |
977 |
926 |
35.51 |
|
|
|
| 11 |
A" |
797 |
756 |
4.04 |
|
|
|
| 12 |
A" |
383 |
362 |
145.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9898.4 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 9378.7 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.