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Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

B3LYPultrafine/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 3082 2991   32 A1   2959  
2 A1 3031 2942   12 A1   2930  
3 A1 1527 1481   8 A1   1473  
4 A1 1481 1437   -24 A1   1461  
5 A1 1353 1313   -29 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 3072 2981   -19 A2   3000  
10 A2 1222 1186   -97 A2   1283  
11 A2 1147 1113   -72 A2   1185  
12 A2 832 807   -179 A2   986  
13 B1 3139 3046   39 B1   3007  
14 B1 3070 2979   39 B1   2940  
15 B1 1184 1149   -76 B1   1225  
16 B1 1135 1102   -40 B1   1142  
17 B1 764 741   -95 B1   836  
18 B1 60 58   -32 B1   90  
19 B2 3023 2933   -33 B2   2966  
20 B2 1500 1455   -53 B2   1508  
21 B2 1291 1253   -205 B2   1458  
22 B2 1242 1205   -158 B2   1363  
23 B2 1021 991   -237 B2   1228  
24 B2 942 914   -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.