return to home page

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

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

B3PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3051 52 Ag 2999  
2 A 2910 48 Ag 2862  
3 A 1691 8 Ag 1683  
4 A 1481 25 Ag 1456  
5 A 1412 15 Ag 1397  
6 A 1033 6 Ag 1027  
7 A 671 -19 Ag 690  
8 A 407 -4 Ag 411  
9 A 2953 -22 Au 2975  
10 A 1450 -14 Au 1464  
11 A 1007 28 Au 979  
12 A 151 -31 Au 182  
13 A 59   Au    
14 A 3036 37 B1g 2999  
15 A 2901 1 B1g 2900  
16 A 1453 -3 B1g 1456  
17 A 1381 7 B1g 1374  
18 A 1254 -15 B1g 1269  
19 A 933 -14 B1g 947  
20 A 484 -21 B1g 505  
21 A 2957 27 B1u 2930  
22 A 1477 17 B1u 1460  
23 A 1093 65 B1u 1028  
24 A 332 65 B1u 267  
25 A 115   B1u    
26 A 2956 -43 B2g 2999  
27 A 1470 14 B2g 1456  
28 A 1082 11 B2g 1071  
29 A 508 97 B2g 411  
30 A 161   B2g    
31 A 3050 44 B2u 3006  
32 A 2903 24 B2u 2879  
33 A 1477 24 B2u 1453  
34 A 1399 17 B2u 1382  
35 A 1140 -25 B2u 1165  
36 A 963 -9 B2u 972  
37 A 334 153 B2u 181  
38 A 2954 -45 B3g 2999  
39 A 1459 3 B3g 1456  
40 A 948 1 B3g 947  
41 A 74   B3g    
42 A 3038 32 B3u 3006  
43 A 2905 26 B3u 2879  
44 A 1471 11 B3u 1460  
45 A 1391 9 B3u 1382  
46 A 1176 4 B3u 1172  
47 A 880 -22 B3u 902  
48 A 401 7 B3u 394  
The calculated vibrational frequencies were scaled by 0.9577

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.