Vibrational Frequencies calculated at B1B95/6-31G*
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 |
3809 |
3616 |
9.77 |
|
|
|
2 |
A |
3167 |
3006 |
26.11 |
|
|
|
3 |
A |
3155 |
2995 |
34.54 |
|
|
|
4 |
A |
3151 |
2991 |
58.22 |
|
|
|
5 |
A |
3144 |
2984 |
30.18 |
|
|
|
6 |
A |
3123 |
2964 |
33.06 |
|
|
|
7 |
A |
3097 |
2940 |
2.21 |
|
|
|
8 |
A |
3074 |
2918 |
43.49 |
|
|
|
9 |
A |
3070 |
2915 |
26.07 |
|
|
|
10 |
A |
3070 |
2914 |
29.54 |
|
|
|
11 |
A |
3060 |
2905 |
6.78 |
|
|
|
12 |
A |
2994 |
2842 |
58.20 |
|
|
|
13 |
A |
1539 |
1461 |
5.04 |
|
|
|
14 |
A |
1529 |
1452 |
3.60 |
|
|
|
15 |
A |
1529 |
1451 |
4.95 |
|
|
|
16 |
A |
1524 |
1447 |
4.77 |
|
|
|
17 |
A |
1520 |
1443 |
2.89 |
|
|
|
18 |
A |
1511 |
1434 |
0.35 |
|
|
|
19 |
A |
1454 |
1380 |
20.27 |
|
|
|
20 |
A |
1440 |
1367 |
1.69 |
|
|
|
21 |
A |
1434 |
1362 |
25.10 |
|
|
|
22 |
A |
1410 |
1338 |
7.92 |
|
|
|
23 |
A |
1394 |
1323 |
3.60 |
|
|
|
24 |
A |
1339 |
1271 |
0.91 |
|
|
|
25 |
A |
1324 |
1257 |
25.35 |
|
|
|
26 |
A |
1297 |
1231 |
5.41 |
|
|
|
27 |
A |
1259 |
1195 |
15.82 |
|
|
|
28 |
A |
1199 |
1139 |
15.40 |
|
|
|
29 |
A |
1170 |
1111 |
36.19 |
|
|
|
30 |
A |
1117 |
1060 |
49.86 |
|
|
|
31 |
A |
1115 |
1058 |
3.72 |
|
|
|
32 |
A |
1069 |
1015 |
2.14 |
|
|
|
33 |
A |
1016 |
965 |
5.01 |
|
|
|
34 |
A |
978 |
929 |
6.20 |
|
|
|
35 |
A |
930 |
882 |
18.49 |
|
|
|
36 |
A |
884 |
839 |
0.82 |
|
|
|
37 |
A |
852 |
808 |
0.27 |
|
|
|
38 |
A |
752 |
714 |
3.19 |
|
|
|
39 |
A |
486 |
462 |
8.84 |
|
|
|
40 |
A |
444 |
422 |
0.95 |
|
|
|
41 |
A |
411 |
390 |
10.63 |
|
|
|
42 |
A |
312 |
296 |
27.41 |
|
|
|
43 |
A |
306 |
291 |
94.69 |
|
|
|
44 |
A |
261 |
248 |
0.32 |
|
|
|
45 |
A |
242 |
230 |
0.48 |
|
|
|
46 |
A |
174 |
165 |
1.54 |
|
|
|
47 |
A |
114 |
109 |
0.01 |
|
|
|
48 |
A |
80 |
76 |
0.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 36663.4 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 34804.5 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.
Geometric Data calculated at B1B95/6-31G*
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