Vibrational Frequencies calculated at B2PLYP=FULLultrafine/aug-cc-pV(T+d)Z
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 |
2679 |
2679 |
0.20 |
|
|
|
2 |
A |
908 |
908 |
0.14 |
|
|
|
3 |
A |
519 |
519 |
0.00 |
|
|
|
4 |
A |
447 |
447 |
12.16 |
|
|
|
5 |
B |
2681 |
2681 |
2.18 |
|
|
|
6 |
B |
907 |
907 |
7.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4070.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4070.5 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.