Vibrational Frequencies calculated at PBEPBE/6-311G*
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' |
3376 |
3341 |
9.06 |
|
|
|
2 |
A' |
3065 |
3033 |
59.67 |
|
|
|
3 |
A' |
3031 |
2999 |
28.71 |
|
|
|
4 |
A' |
3003 |
2972 |
43.90 |
|
|
|
5 |
A' |
2985 |
2954 |
18.84 |
|
|
|
6 |
A' |
2877 |
2847 |
119.42 |
|
|
|
7 |
A' |
1659 |
1642 |
28.76 |
|
|
|
8 |
A' |
1464 |
1448 |
4.83 |
|
|
|
9 |
A' |
1438 |
1423 |
3.12 |
|
|
|
10 |
A' |
1342 |
1328 |
19.03 |
|
|
|
11 |
A' |
1247 |
1234 |
8.49 |
|
|
|
12 |
A' |
1211 |
1199 |
0.66 |
|
|
|
13 |
A' |
1127 |
1116 |
6.89 |
|
|
|
14 |
A' |
1067 |
1056 |
7.53 |
|
|
|
15 |
A' |
955 |
945 |
9.35 |
|
|
|
16 |
A' |
872 |
863 |
7.42 |
|
|
|
17 |
A' |
848 |
839 |
93.81 |
|
|
|
18 |
A' |
805 |
797 |
34.78 |
|
|
|
19 |
A' |
649 |
643 |
1.16 |
|
|
|
20 |
A' |
394 |
390 |
5.11 |
|
|
|
21 |
A' |
157 |
156 |
1.47 |
|
|
|
22 |
A" |
3455 |
3419 |
1.65 |
|
|
|
23 |
A" |
3036 |
3004 |
9.79 |
|
|
|
24 |
A" |
2981 |
2950 |
89.93 |
|
|
|
25 |
A" |
1431 |
1416 |
4.08 |
|
|
|
26 |
A" |
1315 |
1302 |
0.00 |
|
|
|
27 |
A" |
1240 |
1227 |
0.80 |
|
|
|
28 |
A" |
1220 |
1207 |
0.02 |
|
|
|
29 |
A" |
1195 |
1182 |
0.75 |
|
|
|
30 |
A" |
1134 |
1122 |
1.25 |
|
|
|
31 |
A" |
1012 |
1001 |
0.30 |
|
|
|
32 |
A" |
931 |
922 |
0.75 |
|
|
|
33 |
A" |
903 |
894 |
1.96 |
|
|
|
34 |
A" |
751 |
743 |
0.59 |
|
|
|
35 |
A" |
383 |
379 |
12.25 |
|
|
|
36 |
A" |
279 |
276 |
34.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 27418.2 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 27133.0 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.
Geometric Data calculated at PBEPBE/6-311G*
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