Vibrational Frequencies calculated at CCSD/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' |
3862 |
3658 |
82.12 |
|
|
|
| 2 |
A' |
3281 |
3108 |
5.07 |
|
|
|
| 3 |
A' |
3149 |
2983 |
3.95 |
|
|
|
| 4 |
A' |
1728 |
1637 |
0.72 |
|
|
|
| 5 |
A' |
1463 |
1386 |
20.97 |
|
|
|
| 6 |
A' |
1374 |
1301 |
67.05 |
|
|
|
| 7 |
A' |
1192 |
1129 |
12.02 |
|
|
|
| 8 |
A' |
948 |
898 |
92.16 |
|
|
|
| 9 |
A' |
534 |
506 |
5.91 |
|
|
|
| 10 |
A" |
972 |
921 |
30.80 |
|
|
|
| 11 |
A" |
799 |
757 |
3.74 |
|
|
|
| 12 |
A" |
408 |
386 |
129.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9854.8 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 9335.4 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.