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

Compare vibrational frequencies in CCCBDB for C6H12 (Cyclohexane)

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1g 3067 137 A1g 2930  
2 A1g 2977 125 A1g 2852  
3 A1g 1508 43 A1g 1465  
4 A1g 1147 -10 A1g 1157  
5 A1g 769 -33 A1g 802  
6 A1g 323 -60 A1g 383  
7 A1u 1356 -27 A1u 1383  
8 A1u 1104 -53 A1u 1157  
9 A1u 1064 7 A1u 1057  
10 A2g 1309 -128 A2g 1437  
11 A2g 1046 -44 A2g 1090  
12 A2u 3082 167 A2u 2915  
13 A2u 2976 116 A2u 2860  
14 A2u 1490 53 A2u 1437  
15 A2u 982 -48 A2u 1030  
16 A2u 489 -34 A2u 523  
17 Eg 3075 145 Eg 2930  
18 Eg 2975 78 Eg 2897  
19 Eg 1487 44 Eg 1443  
20 Eg 1359 12 Eg 1347  
21 Eg 1242 -24 Eg 1266  
22 Eg 1003 -24 Eg 1027  
23 Eg 768 -17 Eg 785  
24 Eg 398 -28 Eg 426  
25 Eu 3068 135 Eu 2933  
26 Eu 2976 113 Eu 2863  
27 Eu 1496 39 Eu 1457  
28 Eu 1355 0 Eu 1355  
29 Eu 1240 -21 Eu 1261  
30 Eu 889 -18 Eu 907  
31 Eu 840 -23 Eu 863  
32 Eu 201 -47 Eu 248  
The calculated vibrational frequencies were scaled by 0.8924

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.