Vibrational Frequencies calculated at B2PLYP=FULL/6-31+G**
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' |
3626 |
3448 |
19.50 |
119.69 |
0.09 |
0.16 |
2 |
A' |
2293 |
2180 |
95.12 |
192.65 |
0.06 |
0.12 |
3 |
A' |
2242 |
2132 |
217.55 |
135.68 |
0.30 |
0.46 |
4 |
A' |
1617 |
1537 |
51.12 |
2.01 |
0.43 |
0.60 |
5 |
A' |
1017 |
967 |
262.41 |
15.39 |
0.74 |
0.85 |
6 |
A' |
955 |
908 |
113.49 |
15.15 |
0.73 |
0.84 |
7 |
A' |
836 |
796 |
55.45 |
13.30 |
0.21 |
0.35 |
8 |
A' |
714 |
679 |
54.06 |
14.43 |
0.56 |
0.72 |
9 |
A' |
379 |
360 |
239.90 |
1.88 |
0.17 |
0.29 |
10 |
A" |
3728 |
3545 |
32.60 |
53.83 |
0.75 |
0.86 |
11 |
A" |
2298 |
2186 |
181.42 |
76.21 |
0.75 |
0.86 |
12 |
A" |
1016 |
966 |
75.09 |
19.67 |
0.75 |
0.86 |
13 |
A" |
938 |
892 |
80.51 |
4.31 |
0.75 |
0.86 |
14 |
A" |
635 |
603 |
22.56 |
3.15 |
0.75 |
0.86 |
15 |
A" |
168 |
160 |
11.58 |
0.86 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11229.4 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 10679.1 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.