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)

B2PLYP/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 3107 3107   148 A1   2959  
2 A1 3061 3061   131 A1   2930  
3 A1 1537 1537   64 A1   1473  
4 A1 1489 1489   28 A1   1461  
5 A1 1360 1360   18 A1   1342  
6 A1 1045 1045   -89 A1   1134  
7 A1 917 917   -101 A1   1018  
8 A1 807 807   -101 A1   908  
9 A2 3108 3108   108 A2   3000  
10 A2 1233 1233   -50 A2   1283  
11 A2 1151 1151   -34 A2   1185  
12 A2 833 833   -153 A2   986  
13 B1 3168 3168   161 B1   3007  
14 B1 3106 3106   166 B1   2940  
15 B1 1192 1192   -33 B1   1225  
16 B1 1137 1137   -5 B1   1142  
17 B1 765 765   -71 B1   836  
18 B1 44i 44i   -134 B1   90  
19 B2 3053 3053   87 B2   2966  
20 B2 1510 1510   2 B2   1508  
21 B2 1298 1298   -160 B2   1458  
22 B2 1250 1250   -113 B2   1363  
23 B2 1019 1019   -209 B2   1228  
24 B2 950 950   14 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.