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Compare vibrational frequencies in CCCBDB for C5H8 (Cyclopentene)

PBEPBE/6-31G

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' 3168 3124   58 A'   3066  
2 A' 3062 3020   62 A'   2958  
3 A' 3017 2975   59 A'   2916  
4 A' 2996 2955   53 A'   2902  
5 A' 2952 2912   60 A'   2852  
6 A' 1650 1627   11 A'   1616  
7 A' 1502 1481   14 A'   1467  
8 A' 1483 1462   13 A'   1449  
9 A' 1303 1285   -17 A'   1302  
10 A' 1214 1197   -87 A'   1284  
11 A' 1124 1109   -104 A'   1213  
12 A' 1061 1046   -2 A'   1048  
13 A' 975 962   -2 A'   964  
14 A' 897 885   -77 A'   962  
15 A' 813 802   -102 A'   904  
16 A' 708 698   6 A'   692  
17 A' 620 611   8 A'   603  
18 A' 126 124   -130 A'   254  
19 A" 3138 3094   55 A"   3039  
20 A" 3007 2965   -2 A"   2967  
21 A" 2952 2912   -15 A"   2927  
22 A" 1486 1466   -1 A"   1467  
23 A" 1361 1342   -90 A"   1432  
24 A" 1309 1291   -65 A"   1356  
25 A" 1291 1273   -29 A"   1302  
26 A" 1204 1188   -109 A"   1297  
27 A" 1141 1125   -82 A"   1207  
28 A" 1042 1027   -86 A"   1113  
29 A" 951 938   -144 A"   1082  
30 A" 917 904   -33 A"   937  
31 A" 889 877   77 A"   800  
32 A" 777 766   64 A"   702  
33 A" 383 378   -9 A"   387  
The calculated vibrational frequencies were scaled by 0.9862

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.