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Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

B1B95/6-31G*

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 3130 2972   13 A1   2959  
2 A1 3068 2913   -17 A1   2930  
3 A1 1580 1500   27 A1   1473  
4 A1 1519 1442   -19 A1   1461  
5 A1 1409 1338   -4 A1   1342  
6 A1 1089 1034   -100 A1   1134  
7 A1 973 924   -94 A1   1018  
8 A1 814 773   -135 A1   908  
9 A2 3106 2948   -52 A2   3000  
10 A2 1250 1187   -96 A2   1283  
11 A2 1183 1123   -62 A2   1185  
12 A2 848 805   -181 A2   986  
13 B1 3188 3026   19 B1   3007  
14 B1 3105 2948   8 B1   2940  
15 B1 1211 1150   -75 B1   1225  
16 B1 1165 1106   -36 B1   1142  
17 B1 775 736   -100 B1   836  
18 B1 10 10   -80 B1   90  
19 B2 3057 2902   -64 B2   2966  
20 B2 1548 1470   -38 B2   1508  
21 B2 1330 1263   -195 B2   1458  
22 B2 1279 1214   -149 B2   1363  
23 B2 1099 1043   -185 B2   1228  
24 B2 978 929   -7 B2   936  
The calculated vibrational frequencies were scaled by 0.9493

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.