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

Compare vibrational frequencies in CCCBDB for C6H12 (Cyclohexane)

HF/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1g 3034 104 A1g 2930  
2 A1g 2947 95 A1g 2852  
3 A1g 1511 46 A1g 1465  
4 A1g 1154 -3 A1g 1157  
5 A1g 774 -28 A1g 802  
6 A1g 321 -62 A1g 383  
7 A1u 1390 7 A1u 1383  
8 A1u 1127 -30 A1u 1157  
9 A1u 1066 9 A1u 1057  
10 A2g 1318 -119 A2g 1437  
11 A2g 1046 -44 A2g 1090  
12 A2u 3044 129 A2u 2915  
13 A2u 2940 80 A2u 2860  
14 A2u 1490 53 A2u 1437  
15 A2u 984 -46 A2u 1030  
16 A2u 490 -33 A2u 523  
17 Eg 3039 109 Eg 2930  
18 Eg 2941 44 Eg 2897  
19 Eg 1489 46 Eg 1443  
20 Eg 1393 46 Eg 1347  
21 Eg 1246 -20 Eg 1266  
22 Eg 1005 -22 Eg 1027  
23 Eg 773 -12 Eg 785  
24 Eg 400 -26 Eg 426  
25 Eu 3035 102 Eu 2933  
26 Eu 2944 81 Eu 2863  
27 Eu 1500 43 Eu 1457  
28 Eu 1371 16 Eu 1355  
29 Eu 1240 -21 Eu 1261  
30 Eu 891 -16 Eu 907  
31 Eu 847 -16 Eu 863  
32 Eu 202 -46 Eu 248  
The calculated vibrational frequencies were scaled by 0.8165

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.