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' |
3894 |
3636 |
42.52 |
|
|
|
2 |
A' |
3520 |
3287 |
1.68 |
|
|
|
3 |
A' |
1709 |
1596 |
23.93 |
|
|
|
4 |
A' |
1426 |
1331 |
26.43 |
|
|
|
5 |
A' |
1179 |
1101 |
136.33 |
|
|
|
6 |
A' |
956 |
893 |
11.49 |
|
|
|
7 |
A" |
3617 |
3378 |
1.39 |
|
|
|
8 |
A" |
1349 |
1259 |
0.07 |
|
|
|
9 |
A" |
450 |
420 |
211.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9048.9 cm
-1
Scaled (by 0.9338) Zero Point Vibrational Energy (zpe) 8449.8 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.