Vibrational Frequencies calculated at CCSD=FULL/6-31G*
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' |
3141 |
2983 |
27.72 |
|
|
|
2 |
A' |
1559 |
1480 |
1.01 |
|
|
|
3 |
A' |
1440 |
1368 |
55.20 |
|
|
|
4 |
A' |
1137 |
1080 |
148.53 |
|
|
|
5 |
A' |
797 |
757 |
81.01 |
|
|
|
6 |
A' |
393 |
373 |
1.98 |
|
|
|
7 |
A" |
3215 |
3054 |
16.74 |
|
|
|
8 |
A" |
1289 |
1224 |
2.39 |
|
|
|
9 |
A" |
1053 |
1000 |
1.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7010.6 cm
-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 6658.7 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.