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 |
A' |
3169 |
3029 |
11.53 |
83.50 |
0.23 |
0.37 |
2 |
A' |
1313 |
1255 |
84.10 |
2.63 |
0.27 |
0.43 |
3 |
A' |
1119 |
1069 |
272.23 |
1.47 |
0.68 |
0.81 |
4 |
A' |
715 |
684 |
123.00 |
11.55 |
0.22 |
0.37 |
5 |
A' |
585 |
559 |
6.05 |
2.19 |
0.27 |
0.42 |
6 |
A' |
321 |
307 |
0.38 |
5.29 |
0.31 |
0.47 |
7 |
A" |
1387 |
1326 |
11.81 |
3.46 |
0.75 |
0.86 |
8 |
A" |
1150 |
1099 |
212.52 |
1.47 |
0.75 |
0.86 |
9 |
A" |
315 |
301 |
0.27 |
1.73 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5036.6 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 4814.0 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.