Vibrational Frequencies calculated at CCSD/6-31+G**
| 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' |
3318 |
3098 |
1.13 |
|
|
|
| 2 |
A' |
3263 |
3047 |
5.46 |
|
|
|
| 3 |
A' |
3156 |
2947 |
4.98 |
|
|
|
| 4 |
A' |
1666 |
1555 |
1.56 |
|
|
|
| 5 |
A' |
1437 |
1342 |
3.98 |
|
|
|
| 6 |
A' |
1108 |
1034 |
6.30 |
|
|
|
| 7 |
A' |
764 |
713 |
16.39 |
|
|
|
| 8 |
A" |
937 |
875 |
89.65 |
|
|
|
| 9 |
A" |
821 |
767 |
6.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8233.4 cm
-1
Scaled (by 0.9338) Zero Point Vibrational Energy (zpe) 7688.3 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.