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)

G4

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 3082   123 A1   2959  
2 A1 3016 3016   86 A1   2930  
3 A1 1545 1545   72 A1   1473  
4 A1 1491 1491   30 A1   1461  
5 A1 1384 1384   42 A1   1342  
6 A1 1052 1052   -82 A1   1134  
7 A1 932 932   -86 A1   1018  
8 A1 819 819   -89 A1   908  
9 A2 3048 3048   48 A2   3000  
10 A2 1233 1233   -50 A2   1283  
11 A2 1165 1165   -20 A2   1185  
12 A2 835 835   -151 A2   986  
13 B1 3136 3136   129 B1   3007  
14 B1 3047 3047   107 B1   2940  
15 B1 1193 1193   -32 B1   1225  
16 B1 1149 1149   7 B1   1142  
17 B1 763 763   -73 B1   836  
18 B1 73 73   -16 B1   90  
19 B2 3005 3005   39 B2   2966  
20 B2 1516 1516   8 B2   1508  
21 B2 1314 1314   -144 B2   1458  
22 B2 1260 1260   -103 B2   1363  
23 B2 1044 1044   -184 B2   1228  
24 B2 943 943   7 B2   936  
The calculated vibrational frequencies were scaled by 1

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.