Vibrational Frequencies calculated at MP2/6-31G(2df,p)
| 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' |
3903 |
3687 |
31.83 |
|
|
|
| 2 |
A' |
3208 |
3030 |
21.43 |
|
|
|
| 3 |
A' |
3071 |
2900 |
44.03 |
|
|
|
| 4 |
A' |
1551 |
1465 |
3.11 |
|
|
|
| 5 |
A' |
1516 |
1431 |
3.88 |
|
|
|
| 6 |
A' |
1407 |
1328 |
25.59 |
|
|
|
| 7 |
A' |
1117 |
1055 |
7.38 |
|
|
|
| 8 |
A' |
1080 |
1020 |
101.61 |
|
|
|
| 9 |
A" |
3140 |
2965 |
51.07 |
|
|
|
| 10 |
A" |
1536 |
1451 |
1.90 |
|
|
|
| 11 |
A" |
1199 |
1132 |
0.61 |
|
|
|
| 12 |
A" |
335 |
317 |
110.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11530.2 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 10890.3 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.