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' |
3167 |
3051 |
1.52 |
|
|
|
| 2 |
A' |
3081 |
2968 |
15.02 |
|
|
|
| 3 |
A' |
1943 |
1872 |
237.40 |
|
|
|
| 4 |
A' |
1508 |
1453 |
1.09 |
|
|
|
| 5 |
A' |
1210 |
1165 |
13.69 |
|
|
|
| 6 |
A' |
931 |
897 |
394.67 |
|
|
|
| 7 |
A' |
754 |
726 |
71.91 |
|
|
|
| 8 |
A' |
460 |
444 |
32.30 |
|
|
|
| 9 |
A" |
3285 |
3165 |
1.82 |
|
|
|
| 10 |
A" |
1147 |
1105 |
10.66 |
|
|
|
| 11 |
A" |
955 |
920 |
9.77 |
|
|
|
| 12 |
A" |
314 |
302 |
4.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9377.0 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 9033.8 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.