Vibrational Frequencies calculated at B2PLYP=FULL/3-21G
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' |
3399 |
3236 |
31.74 |
66.42 |
0.33 |
0.50 |
2 |
A' |
1511 |
1438 |
68.51 |
0.91 |
0.65 |
0.79 |
3 |
A' |
1218 |
1160 |
97.58 |
9.51 |
0.68 |
0.81 |
4 |
A' |
1104 |
1051 |
213.70 |
3.43 |
0.29 |
0.45 |
5 |
A' |
813 |
774 |
69.04 |
12.72 |
0.12 |
0.21 |
6 |
A' |
578 |
551 |
0.21 |
8.17 |
0.52 |
0.69 |
7 |
A' |
483 |
459 |
12.15 |
3.07 |
0.74 |
0.85 |
8 |
A" |
645 |
614 |
14.07 |
0.13 |
0.75 |
0.86 |
9 |
A" |
477 |
454 |
144.20 |
7.22 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5113.9 cm
-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 4868.5 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.