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Compare vibrational frequencies in CCCBDB for C5H8 (Cyclopentene)

CCD/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' 3204 3115   49 A'   3066  
2 A' 3121 3035   77 A'   2958  
3 A' 3087 3001   85 A'   2916  
4 A' 3067 2982   80 A'   2902  
5 A' 3042 2958   106 A'   2852  
6 A' 1672 1626   10 A'   1616  
7 A' 1581 1537   70 A'   1467  
8 A' 1559 1516   67 A'   1449  
9 A' 1352 1314   12 A'   1302  
10 A' 1282 1246   -38 A'   1284  
11 A' 1178 1145   -68 A'   1213  
12 A' 1096 1065   17 A'   1048  
13 A' 952 926   -38 A'   964  
14 A' 878 854   -108 A'   962  
15 A' 827 804   -100 A'   904  
16 A' 727 706   14 A'   692  
17 A' 635 617   14 A'   603  
18 A' 119 116   -138 A'   254  
19 A" 3174 3086   47 A"   3039  
20 A" 3085 3000   33 A"   2967  
21 A" 3042 2958   31 A"   2927  
22 A" 1569 1525   58 A"   1467  
23 A" 1406 1367   -65 A"   1432  
24 A" 1371 1333   -23 A"   1356  
25 A" 1353 1316   14 A"   1302  
26 A" 1255 1220   -77 A"   1297  
27 A" 1211 1177   -30 A"   1207  
28 A" 1030 1002   -111 A"   1113  
29 A" 972 945   -137 A"   1082  
30 A" 922 897   -40 A"   937  
31 A" 880 855   55 A"   800  
32 A" 793 771   69 A"   702  
33 A" 385 374   -13 A"   387  
The calculated vibrational frequencies were scaled by 0.9723

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.