Vibrational Frequencies calculated at B2PLYP=FULL/aug-cc-pVTZ
| 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 |
2325 |
2230 |
54.17 |
211.62 |
0.06 |
0.11 |
| 2 |
A1 |
994 |
953 |
120.47 |
4.41 |
0.72 |
0.84 |
| 3 |
A1 |
857 |
822 |
75.20 |
6.94 |
0.08 |
0.15 |
| 4 |
A1 |
313 |
300 |
17.97 |
0.46 |
0.71 |
0.83 |
| 5 |
A2 |
742 |
712 |
0.00 |
6.06 |
0.75 |
0.86 |
| 6 |
B1 |
2336 |
2242 |
136.82 |
31.54 |
0.75 |
0.86 |
| 7 |
B1 |
715 |
686 |
127.30 |
2.22 |
0.75 |
0.86 |
| 8 |
B2 |
972 |
932 |
295.59 |
0.00 |
0.75 |
0.86 |
| 9 |
B2 |
901 |
865 |
3.93 |
3.94 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5076.6 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 4870.5 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.