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Compare vibrational frequencies in CCCBDB for C4H6O (Cyclobutanone)

MP2/6-31G

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 3111 2977   43 A1   2934  
2 A1 3090 2957   65 A1   2892  
3 A1 1705 1632   -182 A1   1814  
4 A1 1568 1500   30 A1   1470  
5 A1 1529 1463   62 A1   1401  
6 A1 1287 1231   -60 A1   1291  
7 A1 967 926   -91 A1   1017  
8 A1 849 812   -36 A1   848  
9 A1 671 642   -25 A1   667  
10 A2 3151 3015   36 A2   2979  
11 A2 1254 1200   4 A2   1196  
12 A2 989 947   -216 A2   1163  
13 A2 726 695   -214 A2   909  
14 B1 3176 3039   34 B1   3005 B1 and B2 switched
15 B1 3144 3008   29 B1   2979  
16 B1 1243 1190   -19 B1   1209  
17 B1 1140 1091   18 B1   1073  
18 B1 783 749   15 B1   734  
19 B1 403 386   -9 B1   395  
20 B1 60 58   -5 B1   63  
21 B2 3087 2954   20 B2   2934 B1 and B2 switched
22 B2 1520 1454   53 B2   1401  
23 B2 1302 1246   -84 B2   1330  
24 B2 1247 1194   -49 B2   1243  
25 B2 1104 1057   -68 B2   1125  
26 B2 927 887   -70 B2   957  
27 B2 455 435   -22 B2   457  
The calculated vibrational frequencies were scaled by 0.9568

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.