Vibrational Frequencies calculated at B2PLYP=FULLultrafine/3-21G*
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' |
3642 |
3642 |
39.45 |
|
|
|
2 |
A' |
3509 |
3509 |
65.97 |
|
|
|
3 |
A' |
3129 |
3129 |
25.39 |
|
|
|
4 |
A' |
1705 |
1705 |
120.23 |
|
|
|
5 |
A' |
1497 |
1497 |
133.81 |
|
|
|
6 |
A' |
1331 |
1331 |
177.91 |
|
|
|
7 |
A' |
1191 |
1191 |
13.29 |
|
|
|
8 |
A' |
887 |
887 |
11.00 |
|
|
|
9 |
A' |
444 |
444 |
2.33 |
|
|
|
10 |
A" |
995 |
995 |
27.34 |
|
|
|
11 |
A" |
698 |
698 |
130.40 |
|
|
|
12 |
A" |
536 |
536 |
189.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9782.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9782.2 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.