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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C6H12 (2-Butene, 2,3-dimethyl-)

mPW1PW91/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3044 45 Ag 2999  
2 A 2910 48 Ag 2862  
3 A 1690 7 Ag 1683  
4 A 1445 -11 Ag 1456  
5 A 1375 -22 Ag 1397  
6 A 1008 -19 Ag 1027  
7 A 670 -20 Ag 690  
8 A 399 -12 Ag 411  
9 A 2953 -22 Au 2975  
10 A 1411 -53 Au 1464  
11 A 974 -5 Au 979  
12 A 150 -32 Au 182  
13 A 60   Au    
14 A 3031 32 B1g 2999  
15 A 2902 2 B1g 2900  
16 A 1416 -40 B1g 1456  
17 A 1354 -20 B1g 1374  
18 A 1231 -38 B1g 1269  
19 A 907 -40 B1g 947  
20 A 472 -33 B1g 505  
21 A 2956 26 B1u 2930  
22 A 1440 -20 B1u 1460  
23 A 1057 29 B1u 1028  
24 A 329 62 B1u 267  
25 A 125   B1u    
26 A 2956 -43 B2g 2999  
27 A 1433 -23 B2g 1456  
28 A 1046 -25 B2g 1071  
29 A 496 85 B2g 411  
30 A 168   B2g    
31 A 3043 37 B2u 3006  
32 A 2904 25 B2u 2879  
33 A 1441 -12 B2u 1453  
34 A 1359 -23 B2u 1382  
35 A 1131 -34 B2u 1165  
36 A 933 -39 B2u 972  
37 A 327 146 B2u 181  
38 A 2954 -45 B3g 2999  
39 A 1419 -37 B3g 1456  
40 A 912 -35 B3g 947  
41 A 84   B3g    
42 A 3032 26 B3u 3006  
43 A 2906 27 B3u 2879  
44 A 1435 -25 B3u 1460  
45 A 1352 -30 B3u 1382  
46 A 1146 -26 B3u 1172  
47 A 872 -30 B3u 902  
48 A 391 -3 B3u 394  
The calculated vibrational frequencies were scaled by 0.9515

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.