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

Compare vibrational frequencies in CCCBDB for C6H12 (Cyclohexane)

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1g 3059 129 A1g 2930  
2 A1g 2966 114 A1g 2852  
3 A1g 1513 48 A1g 1465  
4 A1g 1154 -3 A1g 1157  
5 A1g 773 -29 A1g 802  
6 A1g 320 -63 A1g 383  
7 A1u 1375 -8 A1u 1383  
8 A1u 1117 -40 A1u 1157  
9 A1u 1070 13 A1u 1057  
10 A2g 1312 -125 A2g 1437  
11 A2g 1049 -41 A2g 1090  
12 A2u 3070 155 A2u 2915  
13 A2u 2962 102 A2u 2860  
14 A2u 1494 57 A2u 1437  
15 A2u 985 -45 A2u 1030  
16 A2u 485 -38 A2u 523  
17 Eg 3066 136 Eg 2930  
18 Eg 2963 66 Eg 2897  
19 Eg 1494 51 Eg 1443  
20 Eg 1374 27 Eg 1347  
21 Eg 1248 -18 Eg 1266  
22 Eg 1008 -19 Eg 1027  
23 Eg 772 -13 Eg 785  
24 Eg 398 -28 Eg 426  
25 Eu 3061 128 Eu 2933  
26 Eu 2965 102 Eu 2863  
27 Eu 1504 47 Eu 1457  
28 Eu 1361 6 Eu 1355  
29 Eu 1244 -17 Eu 1261  
30 Eu 892 -15 Eu 907  
31 Eu 847 -16 Eu 863  
32 Eu 201 -47 Eu 248  
The calculated vibrational frequencies were scaled by 0.8719

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.