Vibrational Frequencies calculated at MP2=FULL/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' |
3313 |
3148 |
1.47 |
|
|
|
| 2 |
A' |
3272 |
3110 |
1.75 |
|
|
|
| 3 |
A' |
3161 |
3004 |
1.06 |
|
|
|
| 4 |
A' |
1855 |
1763 |
2.62 |
|
|
|
| 5 |
A' |
1411 |
1341 |
9.98 |
|
|
|
| 6 |
A' |
1093 |
1039 |
11.42 |
|
|
|
| 7 |
A' |
743 |
706 |
19.34 |
|
|
|
| 8 |
A" |
1045 |
993 |
80.75 |
|
|
|
| 9 |
A" |
974 |
925 |
13.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8432.8 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 8014.5 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.