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Compare vibrational frequencies in CCCBDB for C4H6O (Cyclobutanone)

CCD/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 A1 3071 2947   13 A1   2934  
2 A1 3054 2930   38 A1   2892  
3 A1 1800 1727   -87 A1   1814  
4 A1 1553 1490   20 A1   1470  
5 A1 1518 1457   56 A1   1401  
6 A1 1285 1233   -58 A1   1291  
7 A1 962 923   -94 A1   1017  
8 A1 852 818   -30 A1   848  
9 A1 678 651   -16 A1   667  
10 A2 3107 2981   2 A2   2979  
11 A2 1242 1191   -5 A2   1196  
12 A2 990 949   -214 A2   1163  
13 A2 731 702   -207 A2   909  
14 B1 3128 3002   -3 B1   3005 B1 and B2 switched
15 B1 3100 2974   -5 B1   2979  
16 B1 1235 1185   -24 B1   1209  
17 B1 1141 1094   21 B1   1073  
18 B1 777 745   11 B1   734  
19 B1 406 389   -6 B1   395  
20 B1 76 73   10 B1   63  
21 B2 3051 2927   -7 B2   2934 B1 and B2 switched
22 B2 1509 1448   47 B2   1401  
23 B2 1299 1246   -84 B2   1330  
24 B2 1246 1196   -47 B2   1243  
25 B2 1117 1072   -53 B2   1125  
26 B2 920 883   -74 B2   957  
27 B2 459 441   -16 B2   457  
The calculated vibrational frequencies were scaled by 0.9595

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.