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Compare vibrational frequencies in CCCBDB for C5H8 (Cyclopentene)

LSDA/STO-3G

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       -3066 A'   3066  
2       -2958 A'   2958  
3       -2916 A'   2916  
4       -2902 A'   2902  
5       -2852 A'   2852  
6       -1616 A'   1616  
7       -1467 A'   1467  
8       -1449 A'   1449  
9       -1302 A'   1302  
10       -1284 A'   1284  
11       -1213 A'   1213  
12       -1048 A'   1048  
13       -964 A'   964  
14       -962 A'   962  
15       -904 A'   904  
16       -692 A'   692  
17       -603 A'   603  
18       -254 A'   254  
19       -3039 A"   3039  
20       -2967 A"   2967  
21       -2927 A"   2927  
22       -1467 A"   1467  
23       -1432 A"   1432  
24       -1356 A"   1356  
25       -1302 A"   1302  
26       -1297 A"   1297  
27       -1207 A"   1207  
28       -1113 A"   1113  
29       -1082 A"   1082  
30       -937 A"   937  
31       -800 A"   800  
32       -702 A"   702  
33       -387 A"   387  
The calculated vibrational frequencies were scaled by 0.8955

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.