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Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

B2PLYP=FULL/6-31G(2df,p)

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 3122 3122   163 A1   2959  
2 A1 3060 3060   130 A1   2930  
3 A1 1565 1565   92 A1   1473  
4 A1 1510 1510   49 A1   1461  
5 A1 1396 1396   54 A1   1342  
6 A1 1063 1063   -71 A1   1134  
7 A1 942 942   -76 A1   1018  
8 A1 821 821   -87 A1   908  
9 A2 3100 3100   100 A2   3000  
10 A2 1252 1252   -31 A2   1283  
11 A2 1179 1179   -6 A2   1185  
12 A2 843 843   -143 A2   986  
13 B1 3181 3181   174 B1   3007  
14 B1 3099 3099   159 B1   2940  
15 B1 1210 1210   -15 B1   1225  
16 B1 1160 1160   18 B1   1142  
17 B1 770 770   -66 B1   836  
18 B1 30 30   -60 B1   90  
19 B2 3051 3051   85 B2   2966  
20 B2 1536 1536   28 B2   1508  
21 B2 1326 1326   -132 B2   1458  
22 B2 1273 1273   -90 B2   1363  
23 B2 1054 1054   -174 B2   1228  
24 B2 960 960   24 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.