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 |
A1 |
3051 |
2911 |
26.98 |
166.13 |
0.00 |
0.01 |
2 |
A1 |
1205 |
1150 |
0.17 |
82.90 |
0.31 |
0.47 |
3 |
A1 |
594 |
567 |
70.43 |
16.84 |
0.20 |
0.34 |
4 |
A1 |
291 |
277 |
17.37 |
22.13 |
0.28 |
0.44 |
5 |
E |
3131 |
2987 |
14.91 |
125.49 |
0.75 |
0.86 |
5 |
E |
3131 |
2987 |
14.91 |
125.49 |
0.75 |
0.86 |
6 |
E |
1461 |
1394 |
1.54 |
10.93 |
0.75 |
0.86 |
6 |
E |
1461 |
1394 |
1.54 |
10.93 |
0.75 |
0.86 |
7 |
E |
618 |
590 |
76.96 |
0.33 |
0.75 |
0.86 |
7 |
E |
618 |
590 |
76.96 |
0.33 |
0.75 |
0.86 |
8 |
E |
102 |
98 |
34.15 |
0.53 |
0.75 |
0.86 |
8 |
E |
102 |
98 |
34.14 |
0.53 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7881.9 cm
-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 7520.9 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.