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Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

PBE1PBE/aug-cc-pVDZ

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 3110 2990   31 A1   2959  
2 A1 3052 2935   5 A1   2930  
3 A1 1526 1467   -6 A1   1473  
4 A1 1474 1417   -44 A1   1461  
5 A1 1364 1312   -30 A1   1342  
6 A1 1075 1034   -100 A1   1134  
7 A1 957 920   -98 A1   1018  
8 A1 813 782   -126 A1   908  
9 A2 3097 2979   -21 A2   3000  
10 A2 1225 1178   -105 A2   1283  
11 A2 1156 1111   -74 A2   1185  
12 A2 831 799   -187 A2   986  
13 B1 3172 3051   44 B1   3007  
14 B1 3096 2977   37 B1   2940  
15 B1 1188 1142   -83 B1   1225  
16 B1 1140 1097   -45 B1   1142  
17 B1 764 734   -102 B1   836  
18 B1 19 18   -72 B1   90  
19 B2 3043 2926   -40 B2   2966  
20 B2 1496 1439   -69 B2   1508  
21 B2 1298 1248   -210 B2   1458  
22 B2 1245 1197   -166 B2   1363  
23 B2 1071 1029   -199 B2   1228  
24 B2 967 930   -6 B2   936  
The calculated vibrational frequencies were scaled by 0.9616

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.