Vibrational Frequencies calculated at MP2=FULL/cc-pVQZ
| 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' |
3328 |
3185 |
1.37 |
|
|
|
| 2 |
A' |
3252 |
3113 |
0.50 |
|
|
|
| 3 |
A' |
3150 |
3015 |
0.76 |
|
|
|
| 4 |
A' |
1939 |
1856 |
5.24 |
|
|
|
| 5 |
A' |
1429 |
1368 |
11.44 |
|
|
|
| 6 |
A' |
1082 |
1035 |
8.74 |
|
|
|
| 7 |
A' |
731 |
699 |
19.91 |
|
|
|
| 8 |
A" |
1065 |
1019 |
70.66 |
|
|
|
| 9 |
A" |
990 |
947 |
32.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8482.6 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 8118.7 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.