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' |
3302 |
3128 |
2.71 |
|
|
|
| 2 |
A' |
3178 |
3010 |
1.96 |
|
|
|
| 3 |
A' |
3001 |
2843 |
93.82 |
|
|
|
| 4 |
A' |
1604 |
1519 |
37.28 |
|
|
|
| 5 |
A' |
1479 |
1401 |
13.23 |
|
|
|
| 6 |
A' |
1409 |
1335 |
5.49 |
|
|
|
| 7 |
A' |
1156 |
1095 |
27.20 |
|
|
|
| 8 |
A' |
974 |
922 |
2.91 |
|
|
|
| 9 |
A' |
500 |
474 |
12.72 |
|
|
|
| 10 |
A" |
979 |
927 |
0.35 |
|
|
|
| 11 |
A" |
710 |
672 |
34.94 |
|
|
|
| 12 |
A" |
441 |
418 |
0.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9365.9 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 8872.4 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.