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

Compare vibrational frequencies in CCCBDB for C6H12 (Cyclohexane)

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1g 3078 148 A1g 2930  
2 A1g 2987 135 A1g 2852  
3 A1g 1503 38 A1g 1465  
4 A1g 1146 -11 A1g 1157  
5 A1g 778 -24 A1g 802  
6 A1g 327 -56 A1g 383  
7 A1u 1350 -33 A1u 1383  
8 A1u 1100 -57 A1u 1157  
9 A1u 1072 15 A1u 1057  
10 A2g 1302 -135 A2g 1437  
11 A2g 1044 -46 A2g 1090  
12 A2u 3095 180 A2u 2915  
13 A2u 2987 127 A2u 2860  
14 A2u 1486 49 A2u 1437  
15 A2u 984 -46 A2u 1030  
16 A2u 487 -36 A2u 523  
17 Eg 3088 158 Eg 2930  
18 Eg 2987 90 Eg 2897  
19 Eg 1483 40 Eg 1443  
20 Eg 1353 6 Eg 1347  
21 Eg 1242 -24 Eg 1266  
22 Eg 1010 -17 Eg 1027  
23 Eg 768 -17 Eg 785  
24 Eg 398 -28 Eg 426  
25 Eu 3080 147 Eu 2933  
26 Eu 2986 123 Eu 2863  
27 Eu 1490 33 Eu 1457  
28 Eu 1350 -5 Eu 1355  
29 Eu 1240 -21 Eu 1261  
30 Eu 888 -19 Eu 907  
31 Eu 847 -16 Eu 863  
32 Eu 203 -45 Eu 248  
The calculated vibrational frequencies were scaled by 0.9136

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.