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' |
3201 |
3036 |
8.85 |
49.85 |
0.72 |
0.83 |
2 |
A' |
3079 |
2920 |
2.49 |
117.61 |
0.02 |
0.03 |
3 |
A' |
2950 |
2798 |
131.78 |
123.93 |
0.34 |
0.51 |
4 |
A' |
1821 |
1727 |
133.91 |
5.63 |
0.55 |
0.71 |
5 |
A' |
1511 |
1433 |
17.48 |
22.49 |
0.70 |
0.82 |
6 |
A' |
1458 |
1383 |
12.49 |
9.83 |
0.60 |
0.75 |
7 |
A' |
1424 |
1351 |
16.53 |
5.22 |
0.74 |
0.85 |
8 |
A' |
1153 |
1094 |
23.41 |
3.58 |
0.47 |
0.64 |
9 |
A' |
909 |
862 |
7.15 |
6.13 |
0.38 |
0.56 |
10 |
A' |
510 |
484 |
13.23 |
1.25 |
0.48 |
0.65 |
11 |
A" |
3143 |
2981 |
8.50 |
68.22 |
0.75 |
0.86 |
12 |
A" |
1521 |
1442 |
9.55 |
15.12 |
0.75 |
0.86 |
13 |
A" |
1158 |
1099 |
1.13 |
0.77 |
0.75 |
0.86 |
14 |
A" |
790 |
750 |
0.64 |
7.88 |
0.75 |
0.86 |
15 |
A" |
153 |
145 |
0.41 |
1.10 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12390.9 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 11751.6 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.