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Compare vibrational frequencies in CCCBDB for C5H8 (Cyclopentene)

MP2/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' 3161 3085   19 A'   3066  
2 A' 3068 2995   37 A'   2958  
3 A' 3029 2956   40 A'   2916  
4 A' 2994 2922   20 A'   2902  
5 A' 2968 2897   45 A'   2852  
6 A' 1600 1562   -54 A'   1616  
7 A' 1531 1494   27 A'   1467  
8 A' 1508 1472   23 A'   1449  
9 A' 1349 1317   15 A'   1302  
10 A' 1232 1202   -82 A'   1284  
11 A' 1133 1106   -107 A'   1213  
12 A' 1093 1067   19 A'   1048  
13 A' 966 943   -21 A'   964  
14 A' 888 866   -96 A'   962  
15 A' 814 794   -110 A'   904  
16 A' 704 688   -4 A'   692  
17 A' 615 600   -3 A'   603  
18 A' 129 126   -128 A'   254  
19 A" 3128 3053   14 A"   3039  
20 A" 3031 2958   -9 A"   2967  
21 A" 2970 2898   -29 A"   2927  
22 A" 1520 1484   17 A"   1467  
23 A" 1378 1345   -87 A"   1432  
24 A" 1336 1304   -52 A"   1356  
25 A" 1326 1294   -8 A"   1302  
26 A" 1218 1188   -109 A"   1297  
27 A" 1154 1126   -81 A"   1207  
28 A" 1049 1024   -89 A"   1113  
29 A" 936 913   -169 A"   1082  
30 A" 898 877   -60 A"   937  
31 A" 886 865   65 A"   800  
32 A" 766 748   46 A"   702  
33 A" 378 369   -18 A"   387  
The calculated vibrational frequencies were scaled by 0.976

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.