return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

B97D3/3-21G

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 3056 3004   45 A1   2959  
2 A1 3006 2955   25 A1   2930  
3 A1 1565 1538   65 A1   1473  
4 A1 1503 1478   17 A1   1461  
5 A1 1333 1310   -32 A1   1342  
6 A1 976 959   -175 A1   1134  
7 A1 828 814   -204 A1   1018  
8 A1 780 766   -142 A1   908  
9 A2 3048 2997   -3 A2   3000  
10 A2 1248 1227   -56 A2   1283  
11 A2 1104 1085   -100 A2   1185  
12 A2 863 849   -137 A2   986  
13 B1 3119 3066   59 B1   3007  
14 B1 3048 2996   56 B1   2940  
15 B1 1183 1163   -62 B1   1225  
16 B1 1061 1043   -99 B1   1142  
17 B1 755 742   -94 B1   836  
18 B1 80 79   -11 B1   90  
19 B2 2994 2943   -23 B2   2966  
20 B2 1533 1507   -1 B2   1508  
21 B2 1273 1251   -207 B2   1458  
22 B2 1247 1226   -137 B2   1363  
23 B2 940 924   -304 B2   1228  
24 B2 888 873   -63 B2   936  
The calculated vibrational frequencies were scaled by 0.983

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.