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Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

MP2=FULL/6-31G(2df,p)

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 3171 2981   22 A1   2959  
2 A1 3108 2922   -8 A1   2930  
3 A1 1580 1485   12 A1   1473  
4 A1 1523 1431   -30 A1   1461  
5 A1 1403 1319   -23 A1   1342  
6 A1 1085 1019   -115 A1   1134  
7 A1 965 907   -111 A1   1018  
8 A1 816 767   -141 A1   908  
9 A2 3161 2971   -29 A2   3000  
10 A2 1271 1195   -88 A2   1283  
11 A2 1198 1126   -59 A2   1185  
12 A2 853 801   -185 A2   986  
13 B1 3243 3048   41 B1   3007  
14 B1 3160 2970   30 B1   2940  
15 B1 1228 1154   -71 B1   1225  
16 B1 1169 1099   -43 B1   1142  
17 B1 777 731   -105 B1   836  
18 B1 81i 76i   -166 B1   90  
19 B2 3101 2914   -52 B2   2966  
20 B2 1551 1458   -50 B2   1508  
21 B2 1336 1256   -202 B2   1458  
22 B2 1278 1201   -162 B2   1363  
23 B2 1081 1016   -212 B2   1228  
24 B2 985 926   -10 B2   936  
The calculated vibrational frequencies were scaled by 0.9399

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.