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Compare vibrational frequencies in CCCBDB for C5H8 (Cyclopentene)

B1B95/6-31G

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' 3253 3103   37 A'   3066  
2 A' 3145 2999   41 A'   2958  
3 A' 3104 2961   45 A'   2916  
4 A' 3081 2938   36 A'   2902  
5 A' 3041 2900   48 A'   2852  
6 A' 1716 1637   21 A'   1616  
7 A' 1546 1474   7 A'   1467  
8 A' 1525 1455   6 A'   1449  
9 A' 1353 1290   -12 A'   1302  
10 A' 1254 1196   -88 A'   1284  
11 A' 1159 1105   -108 A'   1213  
12 A' 1096 1045   -3 A'   1048  
13 A' 1006 959   -5 A'   964  
14 A' 929 886   -76 A'   962  
15 A' 842 803   -101 A'   904  
16 A' 736 702   10 A'   692  
17 A' 628 599   -4 A'   603  
18 A' 136 130   -124 A'   254  
19 A" 3223 3074   35 A"   3039  
20 A" 3098 2954   -13 A"   2967  
21 A" 3041 2900   -27 A"   2927  
22 A" 1530 1459   -8 A"   1467  
23 A" 1408 1342   -90 A"   1432  
24 A" 1354 1291   -65 A"   1356  
25 A" 1338 1276   -26 A"   1302  
26 A" 1245 1187   -110 A"   1297  
27 A" 1179 1125   -82 A"   1207  
28 A" 1079 1029   -84 A"   1113  
29 A" 1001 955   -127 A"   1082  
30 A" 946 902   -35 A"   937  
31 A" 917 875   75 A"   800  
32 A" 795 759   57 A"   702  
33 A" 395 377   -10 A"   387  
The calculated vibrational frequencies were scaled by 0.9537

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.