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Compare vibrational frequencies in CCCBDB for C4H6O (Cyclobutanone)

HF/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 3215 2934   -0 A1   2934  
2 A1 3192 2912   20 A1   2892  
3 A1 1932 1763   -51 A1   1814  
4 A1 1635 1492   22 A1   1470  
5 A1 1591 1452   51 A1   1401  
6 A1 1395 1273   -18 A1   1291  
7 A1 1029 939   -78 A1   1017  
8 A1 925 844   -4 A1   848  
9 A1 729 665   -2 A1   667  
10 A2 3260 2974   -5 A2   2979  
11 A2 1334 1217   21 A2   1196  
12 A2 1060 967   -196 A2   1163  
13 A2 757 691   -218 A2   909  
14 B1 3282 2995   -10 B1   3005 B1 and B2 switched
15 B1 3250 2966   -13 B1   2979  
16 B1 1332 1215   6 B1   1209  
17 B1 1232 1124   51 B1   1073  
18 B1 808 737   3 B1   734  
19 B1 444 405   10 B1   395  
20 B1 63 58   -5 B1   63  
21 B2 3191 2912   -22 B2   2934 B1 and B2 switched
22 B2 1582 1444   43 B2   1401  
23 B2 1421 1297   -33 B2   1330  
24 B2 1347 1229   -14 B2   1243  
25 B2 1226 1119   -6 B2   1125  
26 B2 1004 916   -41 B2   957  
27 B2 487 445   -12 B2   457  
The calculated vibrational frequencies were scaled by 0.9125

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.