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

Compare vibrational frequencies in CCCBDB for C5H8 (Cyclopentene)

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3108 42 A' 3066  
2 A' 3094 136 A' 2958  
3 A' 3050 134 A' 2916  
4 A' 2996 94 A' 2902  
5 A' 2962 110 A' 2852  
6 A' 1640 24 A' 1616  
7 A' 1504 37 A' 1467  
8 A' 1485 36 A' 1449  
9 A' 1305 3 A' 1302  
10 A' 1185 -99 A' 1284  
11 A' 1069 -144 A' 1213  
12 A' 1028 -20 A' 1048  
13 A' 939 -25 A' 964  
14 A' 867 -95 A' 962  
15 A' 749 -155 A' 904  
16 A' 660 -32 A' 692  
17 A' 633 30 A' 603  
18 A' 35 -219 A' 254  
19 A" 3078 39 A" 3039  
20 A" 3049 82 A" 2967  
21 A" 2962 35 A" 2927  
22 A" 1491 24 A" 1467  
23 A" 1338 -94 A" 1432  
24 A" 1264 -92 A" 1356  
25 A" 1254 -48 A" 1302  
26 A" 1220 -77 A" 1297  
27 A" 1114 -93 A" 1207  
28 A" 1025 -88 A" 1113  
29 A" 918 -164 A" 1082  
30 A" 881 -56 A" 937  
31 A" 868 68 A" 800  
32 A" 736 34 A" 702  
33 A" 344 -43 A" 387  
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.