Vibrational Frequencies calculated at MP2=FULL/6-31+G**
| 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' |
3265 |
3066 |
14.38 |
|
|
|
| 2 |
A' |
3173 |
2980 |
19.74 |
|
|
|
| 3 |
A' |
3085 |
2897 |
23.28 |
|
|
|
| 4 |
A' |
1544 |
1450 |
1.12 |
|
|
|
| 5 |
A' |
1524 |
1431 |
5.70 |
|
|
|
| 6 |
A' |
1455 |
1367 |
1.17 |
|
|
|
| 7 |
A' |
1104 |
1037 |
0.01 |
|
|
|
| 8 |
A' |
1018 |
956 |
0.56 |
|
|
|
| 9 |
A' |
478 |
449 |
71.00 |
|
|
|
| 10 |
A" |
3379 |
3174 |
11.97 |
|
|
|
| 11 |
A" |
3221 |
3025 |
19.15 |
|
|
|
| 12 |
A" |
1538 |
1445 |
5.77 |
|
|
|
| 13 |
A" |
1241 |
1165 |
1.55 |
|
|
|
| 14 |
A" |
836 |
785 |
1.59 |
|
|
|
| 15 |
A" |
155 |
146 |
0.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13507.6 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 12686.3 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.