Vibrational Frequencies calculated at B2PLYP=FULL/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 |
A1 |
284 |
284 |
0.46 |
5.56 |
0.51 |
0.67 |
| 2 |
A1 |
719 |
719 |
12.31 |
12.36 |
0.09 |
0.16 |
| 3 |
A1 |
1482 |
1482 |
0.02 |
7.99 |
0.74 |
0.85 |
| 4 |
A1 |
3146 |
3146 |
7.47 |
98.66 |
0.06 |
0.11 |
| 5 |
A2 |
1188 |
1188 |
0.00 |
4.38 |
0.75 |
0.86 |
| 6 |
B1 |
912 |
912 |
1.35 |
1.25 |
0.75 |
0.86 |
| 7 |
B1 |
3216 |
3216 |
0.00 |
50.12 |
0.75 |
0.86 |
| 8 |
B2 |
754 |
754 |
137.62 |
4.88 |
0.75 |
0.86 |
| 9 |
B2 |
1301 |
1301 |
40.22 |
0.82 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6500.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6500.7 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.