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' |
3836 |
3646 |
168.42 |
|
|
|
| 2 |
A' |
3224 |
3065 |
10.33 |
|
|
|
| 3 |
A' |
1799 |
1710 |
313.02 |
|
|
|
| 4 |
A' |
1348 |
1281 |
2.11 |
|
|
|
| 5 |
A' |
1044 |
992 |
143.80 |
|
|
|
| 6 |
A' |
933 |
887 |
14.99 |
|
|
|
| 7 |
A' |
613 |
582 |
74.55 |
|
|
|
| 8 |
A' |
355 |
338 |
15.18 |
|
|
|
| 9 |
A" |
3324 |
3160 |
1.05 |
|
|
|
| 10 |
A" |
789 |
750 |
39.55 |
|
|
|
| 11 |
A" |
623 |
593 |
81.16 |
|
|
|
| 12 |
A" |
313 |
297 |
0.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9101.0 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 8649.5 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.