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' |
3731 |
3560 |
94.62 |
47.92 |
0.25 |
0.40 |
| 2 |
A' |
1738 |
1658 |
351.93 |
2.62 |
0.73 |
0.84 |
| 3 |
A' |
1330 |
1269 |
216.15 |
7.76 |
0.38 |
0.55 |
| 4 |
A' |
1298 |
1239 |
139.42 |
10.82 |
0.32 |
0.48 |
| 5 |
A' |
884 |
843 |
192.36 |
10.96 |
0.09 |
0.16 |
| 6 |
A' |
638 |
609 |
24.88 |
10.86 |
0.43 |
0.60 |
| 7 |
A' |
579 |
552 |
7.09 |
4.12 |
0.61 |
0.76 |
| 8 |
A" |
748 |
714 |
6.90 |
0.11 |
0.75 |
0.86 |
| 9 |
A" |
460 |
438 |
137.04 |
1.74 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5702.7 cm
-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 5441.5 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.