Vibrational Frequencies calculated at MP2/CEP-31G
| 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' |
3673 |
3549 |
19.09 |
|
|
|
| 2 |
A' |
3277 |
3167 |
43.02 |
|
|
|
| 3 |
A' |
3242 |
3133 |
0.87 |
|
|
|
| 4 |
A' |
3160 |
3054 |
7.55 |
|
|
|
| 5 |
A' |
1638 |
1582 |
94.00 |
|
|
|
| 6 |
A' |
1449 |
1400 |
20.07 |
|
|
|
| 7 |
A' |
1332 |
1287 |
0.98 |
|
|
|
| 8 |
A' |
1284 |
1240 |
2.92 |
|
|
|
| 9 |
A' |
1056 |
1020 |
181.88 |
|
|
|
| 10 |
A' |
908 |
878 |
34.67 |
|
|
|
| 11 |
A' |
456 |
441 |
14.65 |
|
|
|
| 12 |
A" |
938 |
906 |
90.14 |
|
|
|
| 13 |
A" |
728 |
704 |
64.02 |
|
|
|
| 14 |
A" |
646 |
624 |
1.73 |
|
|
|
| 15 |
A" |
419 |
405 |
180.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12102.7 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 11694.8 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.