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

Compare vibrational frequencies in CCCBDB for C5H8 (Cyclopentene)

B3LYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3108 42 A' 3066  
2 A' 2999 41 A' 2958  
3 A' 2959 43 A' 2916  
4 A' 2939 37 A' 2902  
5 A' 2903 51 A' 2852  
6 A' 1634 18 A' 1616  
7 A' 1493 26 A' 1467  
8 A' 1475 26 A' 1449  
9 A' 1298 -4 A' 1302  
10 A' 1205 -79 A' 1284  
11 A' 1116 -97 A' 1213  
12 A' 1058 10 A' 1048  
13 A' 951 -13 A' 964  
14 A' 872 -90 A' 962  
15 A' 800 -104 A' 904  
16 A' 704 12 A' 692  
17 A' 622 19 A' 603  
18 A' 113 -141 A' 254  
19 A" 3079 40 A" 3039  
20 A" 2947 -20 A" 2967  
21 A" 2903 -24 A" 2927  
22 A" 1479 12 A" 1467  
23 A" 1351 -81 A" 1432  
24 A" 1306 -50 A" 1356  
25 A" 1279 -23 A" 1302  
26 A" 1200 -97 A" 1297  
27 A" 1134 -73 A" 1207  
28 A" 1017 -96 A" 1113  
29 A" 958 -124 A" 1082  
30 A" 901 -36 A" 937  
31 A" 875 75 A" 800  
32 A" 768 66 A" 702  
33 A" 379 -8 A" 387  
The calculated vibrational frequencies were scaled by 0.962

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.