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Compare vibrational frequencies in CCCBDB for C5H8 (Cyclopentene)

B1B95/STO-3G

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' 3512 3101   35 A'   3066  
2 A' 3494 3085   127 A'   2958  
3 A' 3448 3045   129 A'   2916  
4 A' 3383 2987   85 A'   2902  
5 A' 3347 2955   103 A'   2852  
6 A' 1866 1648   32 A'   1616  
7 A' 1683 1486   19 A'   1467  
8 A' 1661 1467   18 A'   1449  
9 A' 1472 1300   -2 A'   1302  
10 A' 1331 1175   -109 A'   1284  
11 A' 1198 1058   -155 A'   1213  
12 A' 1153 1018   -30 A'   1048  
13 A' 1072 946   -18 A'   964  
14 A' 994 878   -84 A'   962  
15 A' 853 753   -151 A'   904  
16 A' 751 663   -29 A'   692  
17 A' 689 608   5 A'   603  
18 A' 68 60   -194 A'   254  
19 A" 3477 3070   31 A"   3039  
20 A" 3447 3044   77 A"   2967  
21 A" 3346 2955   28 A"   2927  
22 A" 1667 1472   5 A"   1467  
23 A" 1506 1330   -102 A"   1432  
24 A" 1428 1261   -95 A"   1356  
25 A" 1414 1249   -53 A"   1302  
26 A" 1358 1199   -98 A"   1297  
27 A" 1249 1103   -104 A"   1207  
28 A" 1165 1028   -85 A"   1113  
29 A" 1039 917   -165 A"   1082  
30 A" 1004 886   -51 A"   937  
31 A" 973 859   59 A"   800  
32 A" 825 728   26 A"   702  
33 A" 390 344   -43 A"   387  
The calculated vibrational frequencies were scaled by 0.883

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.