Vibrational Frequencies calculated at B2PLYP=FULL/6-31G
| 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' |
3572 |
3572 |
0.11 |
106.20 |
0.13 |
0.23 |
| 2 |
A' |
3102 |
3102 |
47.03 |
88.85 |
0.25 |
0.39 |
| 3 |
A' |
2982 |
2982 |
117.37 |
139.92 |
0.19 |
0.33 |
| 4 |
A' |
1739 |
1739 |
24.74 |
9.83 |
0.68 |
0.81 |
| 5 |
A' |
1561 |
1561 |
10.96 |
28.07 |
0.69 |
0.82 |
| 6 |
A' |
1521 |
1521 |
2.31 |
12.16 |
0.65 |
0.79 |
| 7 |
A' |
1184 |
1184 |
9.27 |
9.70 |
0.52 |
0.69 |
| 8 |
A' |
1091 |
1091 |
11.55 |
7.66 |
0.40 |
0.58 |
| 9 |
A' |
640 |
640 |
313.12 |
7.30 |
0.30 |
0.46 |
| 10 |
A" |
3689 |
3689 |
0.37 |
57.98 |
0.75 |
0.86 |
| 11 |
A" |
3149 |
3149 |
38.54 |
70.55 |
0.75 |
0.86 |
| 12 |
A" |
1584 |
1584 |
2.52 |
25.30 |
0.75 |
0.86 |
| 13 |
A" |
1369 |
1369 |
0.07 |
5.19 |
0.75 |
0.86 |
| 14 |
A" |
991 |
991 |
1.01 |
0.97 |
0.75 |
0.86 |
| 15 |
A" |
296 |
296 |
50.24 |
4.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14235.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14235.0 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.