Vibrational Frequencies calculated at B2PLYP=FULLultrafine/aug-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 |
A1 |
3601 |
3465 |
22.67 |
129.73 |
0.07 |
0.13 |
2 |
A1 |
2594 |
2497 |
98.24 |
146.19 |
0.07 |
0.14 |
3 |
A1 |
1645 |
1583 |
74.18 |
3.38 |
0.53 |
0.69 |
4 |
A1 |
1346 |
1295 |
63.59 |
15.16 |
0.04 |
0.07 |
5 |
A1 |
1150 |
1107 |
0.49 |
14.48 |
0.24 |
0.38 |
6 |
A2 |
852 |
819 |
0.00 |
0.77 |
0.75 |
0.86 |
7 |
B1 |
1011 |
973 |
23.87 |
0.10 |
0.75 |
0.86 |
8 |
B1 |
607 |
584 |
178.61 |
0.31 |
0.75 |
0.86 |
9 |
B2 |
3708 |
3568 |
27.95 |
49.86 |
0.75 |
0.86 |
10 |
B2 |
2674 |
2574 |
164.66 |
44.06 |
0.75 |
0.86 |
11 |
B2 |
1133 |
1091 |
34.19 |
0.31 |
0.75 |
0.86 |
12 |
B2 |
733 |
706 |
0.61 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10527.6 cm
-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 10130.7 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.