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Compare vibrational frequencies in CCCBDB for C5H8 (Cyclopentene)

B1B95/3-21G*

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' 3248 3102   36 A'   3066  
2 A' 3161 3018   60 A'   2958  
3 A' 3119 2979   63 A'   2916  
4 A' 3097 2957   55 A'   2902  
5 A' 3057 2919   67 A'   2852  
6 A' 1696 1620   4 A'   1616  
7 A' 1547 1477   10 A'   1467  
8 A' 1524 1456   7 A'   1449  
9 A' 1334 1274   -28 A'   1302  
10 A' 1270 1213   -71 A'   1284  
11 A' 1161 1108   -105 A'   1213  
12 A' 1078 1030   -18 A'   1048  
13 A' 977 933   -31 A'   964  
14 A' 909 868   -94 A'   962  
15 A' 835 797   -107 A'   904  
16 A' 729 696   4 A'   692  
17 A' 609 581   -22 A'   603  
18 A' 139 133   -121 A'   254  
19 A" 3218 3073   34 A"   3039  
20 A" 3113 2973   6 A"   2967  
21 A" 3058 2920   -7 A"   2927  
22 A" 1530 1461   -6 A"   1467  
23 A" 1394 1331   -101 A"   1432  
24 A" 1355 1293   -63 A"   1356  
25 A" 1340 1280   -22 A"   1302  
26 A" 1235 1179   -118 A"   1297  
27 A" 1199 1145   -62 A"   1207  
28 A" 1049 1002   -111 A"   1113  
29 A" 995 950   -132 A"   1082  
30 A" 921 879   -58 A"   937  
31 A" 897 857   57 A"   800  
32 A" 795 759   57 A"   702  
33 A" 389 371   -16 A"   387  
The calculated vibrational frequencies were scaled by 0.9549

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.