Vibrational Frequencies calculated at B2PLYP=FULL/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 |
3088 |
2952 |
45.07 |
112.61 |
0.09 |
0.16 |
| 2 |
A1 |
1559 |
1490 |
0.85 |
4.37 |
0.71 |
0.83 |
| 3 |
A1 |
1128 |
1078 |
99.73 |
3.86 |
0.25 |
0.40 |
| 4 |
A1 |
532 |
508 |
4.63 |
1.57 |
0.67 |
0.80 |
| 5 |
A2 |
1292 |
1234 |
0.00 |
6.84 |
0.75 |
0.86 |
| 6 |
B1 |
3159 |
3019 |
41.58 |
43.25 |
0.75 |
0.86 |
| 7 |
B1 |
1201 |
1148 |
19.01 |
1.53 |
0.75 |
0.86 |
| 8 |
B2 |
1482 |
1417 |
17.74 |
2.18 |
0.75 |
0.86 |
| 9 |
B2 |
1108 |
1059 |
237.22 |
2.68 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7274.2 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 6952.7 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.