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 |
3841 |
3671 |
46.54 |
66.58 |
0.25 |
0.40 |
2 |
A |
3153 |
3014 |
35.06 |
64.61 |
0.47 |
0.64 |
3 |
A |
3066 |
2930 |
61.06 |
106.76 |
0.11 |
0.20 |
4 |
A |
1553 |
1485 |
1.73 |
4.95 |
0.72 |
0.84 |
5 |
A |
1466 |
1401 |
27.90 |
2.95 |
0.74 |
0.85 |
6 |
A |
1414 |
1351 |
19.39 |
3.50 |
0.74 |
0.85 |
7 |
A |
1284 |
1227 |
8.39 |
4.49 |
0.69 |
0.82 |
8 |
A |
1148 |
1097 |
124.46 |
3.85 |
0.21 |
0.35 |
9 |
A |
1080 |
1032 |
118.28 |
1.04 |
0.42 |
0.59 |
10 |
A |
1021 |
976 |
136.59 |
3.05 |
0.55 |
0.71 |
11 |
A |
545 |
521 |
28.00 |
1.73 |
0.58 |
0.73 |
12 |
A |
391 |
374 |
113.36 |
3.24 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9980.6 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 9539.5 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.