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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 3077   11 A'   3066  
2 A' 3081 2987   29 A'   2958  
3 A' 3045 2952   36 A'   2916  
4 A' 3025 2932   30 A'   2902  
5 A' 2987 2896   44 A'   2852  
6 A' 1651 1601   -15 A'   1616  
7 A' 1520 1474   7 A'   1467  
8 A' 1492 1447   -2 A'   1449  
9 A' 1325 1285   -17 A'   1302  
10 A' 1225 1188   -96 A'   1284  
11 A' 1117 1083   -130 A'   1213  
12 A' 1063 1031   -17 A'   1048  
13 A' 959 930   -34 A'   964  
14 A' 894 866   -96 A'   962  
15 A' 812 787   -117 A'   904  
16 A' 705 683   -9 A'   692  
17 A' 605 587   -16 A'   603  
18 A' 141 137   -117 A'   254  
19 A" 3150 3054   15 A"   3039  
20 A" 3036 2943   -24 A"   2967  
21 A" 2988 2897   -30 A"   2927  
22 A" 1500 1454   -13 A"   1467  
23 A" 1372 1330   -102 A"   1432  
24 A" 1317 1277   -79 A"   1356  
25 A" 1297 1258   -44 A"   1302  
26 A" 1222 1185   -112 A"   1297  
27 A" 1144 1109   -98 A"   1207  
28 A" 1026 995   -118 A"   1113  
29 A" 952 923   -159 A"   1082  
30 A" 907 879   -58 A"   937  
31 A" 883 856   56 A"   800  
32 A" 770 747   45 A"   702  
33 A" 382 371   -16 A"   387  
The calculated vibrational frequencies were scaled by 0.9694

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.