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Compare vibrational frequencies in CCCBDB for C4H6O (Cyclobutanone)

B3LYP/CEP-121G

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 3047 2969   35 A1   2934  
2 A1 3020 2943   51 A1   2892  
3 A1 1738 1693   -121 A1   1814  
4 A1 1513 1474   4 A1   1470  
5 A1 1467 1429   28 A1   1401  
6 A1 1253 1221   -70 A1   1291  
7 A1 958 933   -84 A1   1017  
8 A1 837 816   -32 A1   848  
9 A1 663 647   -20 A1   667  
10 A2 3081 3002   23 A2   2979  
11 A2 1219 1188   -8 A2   1196  
12 A2 959 935   -228 A2   1163  
13 A2 675 658   -251 A2   909  
14 B1 3112 3033   28 B1   3005 B1 and B2 switched
15 B1 3074 2995   16 B1   2979  
16 B1 1217 1186   -23 B1   1209  
17 B1 1109 1081   8 B1   1073  
18 B1 750 730   -4 B1   734  
19 B1 397 387   -8 B1   395  
20 B1 49 48   -15 B1   63  
21 B2 3016 2939   5 B2   2934 B1 and B2 switched
22 B2 1454 1417   16 B2   1401  
23 B2 1281 1248   -82 B2   1330  
24 B2 1212 1181   -62 B2   1243  
25 B2 1089 1061   -64 B2   1125  
26 B2 927 904   -53 B2   957  
27 B2 443 431   -26 B2   457  
The calculated vibrational frequencies were scaled by 0.9745

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.