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Compare vibrational frequencies in CCCBDB for C5H8 (Cyclopentene)

B3LYP/CEP-121G

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A' 3175 3094   28 A'   3066  
2 A' 3069 2991   33 A'   2958  
3 A' 3028 2951   35 A'   2916  
4 A' 3003 2926   24 A'   2902  
5 A' 2968 2892   40 A'   2852  
6 A' 1646 1604   -12 A'   1616  
7 A' 1529 1490   23 A'   1467  
8 A' 1508 1470   21 A'   1449  
9 A' 1326 1293   -9 A'   1302  
10 A' 1228 1196   -88 A'   1284  
11 A' 1129 1100   -113 A'   1213  
12 A' 1080 1053   5 A'   1048  
13 A' 971 946   -18 A'   964  
14 A' 894 871   -91 A'   962  
15 A' 816 796   -108 A'   904  
16 A' 720 701   9 A'   692  
17 A' 626 610   7 A'   603  
18 A' 128 124   -130 A'   254  
19 A" 3142 3062   23 A"   3039  
20 A" 3020 2943   -24 A"   2967  
21 A" 2969 2893   -34 A"   2927  
22 A" 1514 1475   8 A"   1467  
23 A" 1374 1339   -93 A"   1432  
24 A" 1322 1288   -68 A"   1356  
25 A" 1308 1275   -27 A"   1302  
26 A" 1223 1192   -105 A"   1297  
27 A" 1152 1122   -85 A"   1207  
28 A" 1049 1023   -90 A"   1113  
29 A" 976 951   -131 A"   1082  
30 A" 919 895   -42 A"   937  
31 A" 893 870   70 A"   800  
32 A" 779 759   57 A"   702  
33 A" 384 374   -13 A"   387  
The calculated vibrational frequencies were scaled by 0.9745

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.