Vibrational Frequencies calculated at CCSD=FULL/cc-pV(T+d)Z
| 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' |
3261 |
3261 |
0.57 |
|
|
|
| 2 |
A' |
3189 |
3189 |
4.08 |
|
|
|
| 3 |
A' |
2390 |
2390 |
90.86 |
|
|
|
| 4 |
A' |
1487 |
1487 |
2.02 |
|
|
|
| 5 |
A' |
1058 |
1058 |
24.94 |
|
|
|
| 6 |
A' |
1020 |
1020 |
0.99 |
|
|
|
| 7 |
A' |
758 |
758 |
0.86 |
|
|
|
| 8 |
A" |
938 |
938 |
45.19 |
|
|
|
| 9 |
A" |
873 |
873 |
20.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7487.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7487.2 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.