Vibrational Frequencies calculated at MP2/STO-3G
| 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' |
3559 |
3103 |
0.28 |
|
|
|
| 2 |
A' |
3368 |
2937 |
1.42 |
|
|
|
| 3 |
A' |
2753 |
2400 |
5.73 |
|
|
|
| 4 |
A' |
1729 |
1508 |
3.19 |
|
|
|
| 5 |
A' |
1563 |
1363 |
12.77 |
|
|
|
| 6 |
A' |
1153 |
1005 |
19.53 |
|
|
|
| 7 |
A' |
849 |
740 |
4.45 |
|
|
|
| 8 |
A' |
722 |
630 |
0.92 |
|
|
|
| 9 |
A" |
3545 |
3091 |
2.72 |
|
|
|
| 10 |
A" |
1722 |
1501 |
2.74 |
|
|
|
| 11 |
A" |
1060 |
924 |
0.35 |
|
|
|
| 12 |
A" |
204 |
177 |
12.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11113.2 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 9689.6 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.