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Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

B3LYP/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 3083 2992   33 A1   2959  
2 A1 3032 2942   12 A1   2930  
3 A1 1526 1481   8 A1   1473  
4 A1 1480 1437   -24 A1   1461  
5 A1 1354 1314   -28 A1   1342  
6 A1 1042 1011   -123 A1   1134  
7 A1 918 891   -127 A1   1018  
8 A1 809 785   -123 A1   908  
9 A2 3073 2982   -18 A2   3000  
10 A2 1223 1187   -96 A2   1283  
11 A2 1146 1112   -73 A2   1185  
12 A2 831 806   -180 A2   986  
13 B1 3139 3046   39 B1   3007  
14 B1 3071 2980   40 B1   2940  
15 B1 1184 1149   -76 B1   1225  
16 B1 1135 1101   -41 B1   1142  
17 B1 764 741   -95 B1   836  
18 B1 52 51   -39 B1   90  
19 B2 3023 2934   -32 B2   2966  
20 B2 1499 1454   -54 B2   1508  
21 B2 1291 1253   -205 B2   1458  
22 B2 1242 1206   -157 B2   1363  
23 B2 1021 991   -237 B2   1228  
24 B2 941 914   -22 B2   936  
The calculated vibrational frequencies were scaled by 0.9704

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.