Vibrational Frequencies calculated at B2PLYP=FULL/aug-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 |
A1 |
3050 |
2926 |
66.56 |
127.16 |
0.24 |
0.39 |
2 |
A1 |
1881 |
1804 |
25.60 |
49.09 |
0.14 |
0.25 |
3 |
A1 |
1448 |
1389 |
0.14 |
4.46 |
0.38 |
0.55 |
4 |
A1 |
1136 |
1090 |
98.34 |
2.92 |
0.08 |
0.14 |
5 |
A1 |
536 |
514 |
0.36 |
10.27 |
0.21 |
0.34 |
6 |
A1 |
278 |
267 |
13.77 |
0.60 |
0.31 |
0.47 |
7 |
A2 |
1029 |
987 |
0.00 |
0.38 |
0.75 |
0.86 |
8 |
A2 |
184 |
177 |
0.00 |
0.47 |
0.75 |
0.86 |
9 |
B1 |
1034 |
992 |
0.02 |
1.33 |
0.75 |
0.86 |
10 |
B1 |
131 |
126 |
5.04 |
0.07 |
0.75 |
0.86 |
11 |
B2 |
3027 |
2904 |
2.29 |
0.22 |
0.75 |
0.86 |
12 |
B2 |
1801 |
1728 |
681.38 |
2.38 |
0.75 |
0.86 |
13 |
B2 |
1391 |
1335 |
7.03 |
4.02 |
0.75 |
0.86 |
14 |
B2 |
1064 |
1021 |
701.33 |
2.28 |
0.75 |
0.86 |
15 |
B2 |
709 |
680 |
47.39 |
0.11 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9349.0 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 8969.4 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.