Vibrational Frequencies calculated at QCISD/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' |
3083 |
2958 |
52.92 |
|
|
|
| 2 |
A' |
1494 |
1433 |
66.35 |
|
|
|
| 3 |
A' |
1288 |
1236 |
76.26 |
|
|
|
| 4 |
A' |
1155 |
1108 |
78.79 |
|
|
|
| 5 |
A' |
607 |
582 |
30.64 |
|
|
|
| 6 |
A" |
1040 |
998 |
0.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4333.5 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 4157.6 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.