Vibrational Frequencies calculated at MP2=FULL/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' |
3560 |
3164 |
0.28 |
|
|
|
| 2 |
A' |
3369 |
2995 |
1.42 |
|
|
|
| 3 |
A' |
2753 |
2447 |
5.74 |
|
|
|
| 4 |
A' |
1729 |
1537 |
3.20 |
|
|
|
| 5 |
A' |
1563 |
1389 |
12.72 |
|
|
|
| 6 |
A' |
1153 |
1025 |
19.56 |
|
|
|
| 7 |
A' |
849 |
755 |
4.45 |
|
|
|
| 8 |
A' |
723 |
642 |
0.91 |
|
|
|
| 9 |
A" |
3546 |
3152 |
2.71 |
|
|
|
| 10 |
A" |
1722 |
1531 |
2.75 |
|
|
|
| 11 |
A" |
1060 |
942 |
0.35 |
|
|
|
| 12 |
A" |
204 |
181 |
12.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11114.9 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 9880.0 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.