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

Compare vibrational frequencies in CCCBDB for C6H12 (Cyclohexane)

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1g 3076 146 A1g 2930  
2 A1g 2987 135 A1g 2852  
3 A1g 1520 55 A1g 1465  
4 A1g 1150 -7 A1g 1157  
5 A1g 763 -39 A1g 802  
6 A1g 324 -59 A1g 383  
7 A1u 1353 -30 A1u 1383  
8 A1u 1106 -51 A1u 1157  
9 A1u 1056 -1 A1u 1057  
10 A2g 1313 -124 A2g 1437  
11 A2g 1053 -37 A2g 1090  
12 A2u 3093 178 A2u 2915  
13 A2u 2987 127 A2u 2860  
14 A2u 1504 67 A2u 1437  
15 A2u 984 -46 A2u 1030  
16 A2u 493 -30 A2u 523  
17 Eg 3086 156 Eg 2930  
18 Eg 2986 89 Eg 2897  
19 Eg 1500 57 Eg 1443  
20 Eg 1357 10 Eg 1347  
21 Eg 1246 -20 Eg 1266  
22 Eg 1001 -26 Eg 1027  
23 Eg 771 -14 Eg 785  
24 Eg 400 -26 Eg 426  
25 Eu 3078 145 Eu 2933  
26 Eu 2986 123 Eu 2863  
27 Eu 1508 51 Eu 1457  
28 Eu 1359 4 Eu 1355  
29 Eu 1247 -14 Eu 1261  
30 Eu 893 -14 Eu 907  
31 Eu 835 -28 Eu 863  
32 Eu 202 -46 Eu 248  
The calculated vibrational frequencies were scaled by 0.9252

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.