Vibrational Frequencies calculated at CCSD/6-311G*
| 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' |
3243 |
3092 |
10.77 |
|
|
|
| 2 |
A' |
3184 |
3036 |
4.24 |
|
|
|
| 3 |
A' |
3151 |
3005 |
3.79 |
|
|
|
| 4 |
A' |
2616 |
2495 |
10.34 |
|
|
|
| 5 |
A' |
1677 |
1599 |
28.64 |
|
|
|
| 6 |
A' |
1449 |
1382 |
8.02 |
|
|
|
| 7 |
A' |
1330 |
1268 |
0.95 |
|
|
|
| 8 |
A' |
1108 |
1056 |
27.21 |
|
|
|
| 9 |
A' |
925 |
882 |
6.87 |
|
|
|
| 10 |
A' |
718 |
684 |
15.64 |
|
|
|
| 11 |
A' |
387 |
369 |
4.14 |
|
|
|
| 12 |
A" |
983 |
937 |
31.77 |
|
|
|
| 13 |
A" |
859 |
819 |
45.26 |
|
|
|
| 14 |
A" |
590 |
563 |
15.86 |
|
|
|
| 15 |
A" |
230 |
220 |
19.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11225.0 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 10703.1 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.