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

Compare vibrational frequencies in CCCBDB for C5H8 (Cyclopentene)

B3PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3103 37 A' 3066  
2 A' 3090 132 A' 2958  
3 A' 3047 131 A' 2916  
4 A' 2992 90 A' 2902  
5 A' 2958 106 A' 2852  
6 A' 1643 27 A' 1616  
7 A' 1494 27 A' 1467  
8 A' 1474 25 A' 1449  
9 A' 1302 0 A' 1302  
10 A' 1180 -104 A' 1284  
11 A' 1062 -151 A' 1213  
12 A' 1023 -25 A' 1048  
13 A' 945 -19 A' 964  
14 A' 875 -87 A' 962  
15 A' 750 -154 A' 904  
16 A' 662 -30 A' 692  
17 A' 625 22 A' 603  
18 A' 45 -209 A' 254  
19 A" 3073 34 A" 3039  
20 A" 3046 79 A" 2967  
21 A" 2957 30 A" 2927  
22 A" 1480 13 A" 1467  
23 A" 1334 -98 A" 1432  
24 A" 1257 -99 A" 1356  
25 A" 1255 -47 A" 1302  
26 A" 1211 -86 A" 1297  
27 A" 1109 -98 A" 1207  
28 A" 1031 -82 A" 1113  
29 A" 916 -166 A" 1082  
30 A" 886 -51 A" 937  
31 A" 864 64 A" 800  
32 A" 735 33 A" 702  
33 A" 344 -43 A" 387  
The calculated vibrational frequencies were scaled by 0.885

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.