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

Compare vibrational frequencies in CCCBDB for C6H12 (Cyclohexane)

B1B95/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1g 3061 131 A1g 2930  
2 A1g 2970 118 A1g 2852  
3 A1g 1488 23 A1g 1465  
4 A1g 1137 -20 A1g 1157  
5 A1g 776 -26 A1g 802  
6 A1g 318 -65 A1g 383  
7 A1u 1349 -34 A1u 1383  
8 A1u 1098 -59 A1u 1157  
9 A1u 1064 7 A1u 1057  
10 A2g 1293 -144 A2g 1437  
11 A2g 1032 -58 A2g 1090  
12 A2u 3075 160 A2u 2915  
13 A2u 2969 109 A2u 2860  
14 A2u 1470 33 A2u 1437  
15 A2u 975 -55 A2u 1030  
16 A2u 473 -50 A2u 523  
17 Eg 3069 139 Eg 2930  
18 Eg 2968 71 Eg 2897  
19 Eg 1468 25 Eg 1443  
20 Eg 1351 4 Eg 1347  
21 Eg 1232 -34 Eg 1266  
22 Eg 1004 -23 Eg 1027  
23 Eg 760 -25 Eg 785  
24 Eg 387 -39 Eg 426  
25 Eu 3062 129 Eu 2933  
26 Eu 2969 106 Eu 2863  
27 Eu 1477 20 Eu 1457  
28 Eu 1342 -13 Eu 1355  
29 Eu 1227 -34 Eu 1261  
30 Eu 879 -28 Eu 907  
31 Eu 842 -21 Eu 863  
32 Eu 197 -51 Eu 248  
The calculated vibrational frequencies were scaled by 0.883

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.