Vibrational Frequencies calculated at B2PLYP=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' |
3225 |
3225 |
6.82 |
63.32 |
0.75 |
0.86 |
2 |
A' |
3113 |
3113 |
22.24 |
109.75 |
0.01 |
0.01 |
3 |
A' |
2518 |
2518 |
53.55 |
164.17 |
0.40 |
0.57 |
4 |
A' |
1544 |
1544 |
10.05 |
19.32 |
0.75 |
0.86 |
5 |
A' |
1420 |
1420 |
7.98 |
1.43 |
0.58 |
0.74 |
6 |
A' |
1107 |
1107 |
24.79 |
23.39 |
0.72 |
0.84 |
7 |
A' |
789 |
789 |
3.16 |
12.36 |
0.70 |
0.82 |
8 |
A' |
662 |
662 |
3.81 |
24.78 |
0.30 |
0.47 |
9 |
A" |
3219 |
3219 |
11.21 |
66.26 |
0.75 |
0.86 |
10 |
A" |
1538 |
1538 |
9.56 |
22.55 |
0.75 |
0.86 |
11 |
A" |
1006 |
1006 |
7.26 |
11.83 |
0.75 |
0.86 |
12 |
A" |
222 |
222 |
24.27 |
10.41 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10181.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10181.5 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.