Vibrational Frequencies calculated at B2PLYP=FULL/daug-cc-pVDZ
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' |
3307 |
3307 |
1.41 |
38.86 |
0.69 |
0.82 |
2 |
A' |
3249 |
3249 |
4.52 |
105.13 |
0.24 |
0.38 |
3 |
A' |
3198 |
3198 |
0.82 |
81.04 |
0.10 |
0.17 |
4 |
A' |
1704 |
1704 |
104.43 |
40.54 |
0.02 |
0.05 |
5 |
A' |
1407 |
1407 |
4.80 |
5.86 |
0.28 |
0.44 |
6 |
A' |
1328 |
1328 |
1.25 |
16.01 |
0.35 |
0.52 |
7 |
A' |
1149 |
1149 |
95.81 |
2.21 |
0.21 |
0.34 |
8 |
A' |
926 |
926 |
49.52 |
5.29 |
0.27 |
0.43 |
9 |
A' |
479 |
479 |
4.03 |
1.50 |
0.54 |
0.70 |
10 |
A" |
964 |
964 |
34.81 |
0.87 |
0.75 |
0.86 |
11 |
A" |
916 |
916 |
47.50 |
3.41 |
0.75 |
0.86 |
12 |
A" |
727 |
727 |
4.39 |
0.67 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9676.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9676.8 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.