Vibrational Frequencies calculated at MP4/3-21G
| 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' |
3147 |
3052 |
|
|
|
|
| 2 |
A' |
3053 |
2961 |
|
|
|
|
| 3 |
A' |
2983 |
2893 |
|
|
|
|
| 4 |
A' |
1565 |
1517 |
|
|
|
|
| 5 |
A' |
1530 |
1484 |
|
|
|
|
| 6 |
A' |
1478 |
1434 |
|
|
|
|
| 7 |
A' |
1046 |
1015 |
|
|
|
|
| 8 |
A' |
1006 |
975 |
|
|
|
|
| 9 |
A' |
447 |
433 |
|
|
|
|
| 10 |
A" |
3251 |
3153 |
|
|
|
|
| 11 |
A" |
3090 |
2997 |
|
|
|
|
| 12 |
A" |
1575 |
1527 |
|
|
|
|
| 13 |
A" |
1246 |
1209 |
|
|
|
|
| 14 |
A" |
849 |
824 |
|
|
|
|
| 15 |
A" |
144 |
140 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13205.6 cm
-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 12806.8 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.