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

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

mPW1PW91/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3037 38 Ag 2999  
2 Ag 2907 45 Ag 2862  
3 Ag 1685 2 Ag 1683  
4 Ag 1488 32 Ag 1456  
5 Ag 1407 10 Ag 1397  
6 Ag 1031 4 Ag 1027  
7 Ag 655 -35 Ag 690  
8 Ag 402 -9 Ag 411  
9 Au 2944 -31 Au 2975  
10 Au 1465 1 Au 1464  
11 Au 1009 30 Au 979  
12 Au 154 -28 Au 182  
13 Au 105   Au    
14 B1g 3022 23 B1g 2999  
15 B1g 2899 -1 B1g 2900  
16 B1g 1463 7 B1g 1456  
17 B1g 1372 -2 B1g 1374  
18 B1g 1225 -44 B1g 1269  
19 B1g 925 -22 B1g 947  
20 B1g 478 -27 B1g 505  
21 B1u 2949 19 B1u 2930  
22 B1u 1494 34 B1u 1460  
23 B1u 1088 60 B1u 1028  
24 B1u 323 56 B1u 267  
25 B1u 123   B1u    
26 B2g 2948 -51 B2g 2999  
27 B2g 1488 32 B2g 1456  
28 B2g 1077 6 B2g 1071  
29 B2g 485 74 B2g 411  
30 B2g 181   B2g    
31 B2u 3037 31 B2u 3006  
32 B2u 2901 22 B2u 2879  
33 B2u 1487 34 B2u 1453  
34 B2u 1392 10 B2u 1382  
35 B2u 1106 -59 B2u 1165  
36 B2u 956 -16 B2u 972  
37 B2u 332 151 B2u 181  
38 B3g 2945 -54 B3g 2999  
39 B3g 1472 16 B3g 1456  
40 B3g 949 2 B3g 947  
41 B3g 97   B3g    
42 B3u 3023 17 B3u 3006  
43 B3u 2904 25 B3u 2879  
44 B3u 1481 21 B3u 1460  
45 B3u 1386 4 B3u 1382  
46 B3u 1167 -5 B3u 1172  
47 B3u 858 -44 B3u 902  
48 B3u 392 -2 B3u 394  
The calculated vibrational frequencies were scaled by 0.9496

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.