Vibrational Frequencies calculated at B2PLYP=FULL/TZVP
| 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' |
3588 |
3423 |
20.55 |
92.96 |
0.64 |
0.78 |
| 2 |
A' |
3425 |
3268 |
8.00 |
309.38 |
0.26 |
0.42 |
| 3 |
A' |
2965 |
2829 |
108.94 |
164.07 |
0.51 |
0.67 |
| 4 |
A' |
1717 |
1638 |
13.44 |
21.15 |
0.49 |
0.66 |
| 5 |
A' |
1445 |
1379 |
18.93 |
11.43 |
0.43 |
0.60 |
| 6 |
A' |
1415 |
1350 |
15.79 |
1.31 |
0.36 |
0.53 |
| 7 |
A' |
1091 |
1041 |
21.05 |
9.58 |
0.52 |
0.68 |
| 8 |
A" |
1175 |
1121 |
10.41 |
1.86 |
0.75 |
0.86 |
| 9 |
A" |
838 |
799 |
180.10 |
0.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8828.6 cm
-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 8424.3 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.