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' |
3615 |
3615 |
13.47 |
96.89 |
0.57 |
0.73 |
| 2 |
A' |
3418 |
3418 |
17.12 |
301.09 |
0.28 |
0.44 |
| 3 |
A' |
2878 |
2878 |
159.45 |
138.55 |
0.46 |
0.63 |
| 4 |
A' |
1777 |
1777 |
10.52 |
30.79 |
0.41 |
0.59 |
| 5 |
A' |
1450 |
1450 |
36.06 |
12.57 |
0.74 |
0.85 |
| 6 |
A' |
1376 |
1376 |
13.55 |
3.53 |
0.07 |
0.13 |
| 7 |
A' |
1098 |
1098 |
27.48 |
13.33 |
0.60 |
0.75 |
| 8 |
A" |
1160 |
1160 |
13.58 |
1.10 |
0.75 |
0.86 |
| 9 |
A" |
934 |
934 |
281.67 |
0.89 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8852.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8852.4 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.