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Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

B3PW91/6-31G(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 3095 2975   16 A1   2959  
2 A1 3025 2908   -22 A1   2930  
3 A1 1541 1481   8 A1   1473  
4 A1 1484 1427   -34 A1   1461  
5 A1 1383 1330   -12 A1   1342  
6 A1 1069 1028   -106 A1   1134  
7 A1 952 915   -103 A1   1018  
8 A1 816 784   -124 A1   908  
9 A2 3061 2943   -57 A2   3000  
10 A2 1231 1183   -100 A2   1283  
11 A2 1168 1123   -62 A2   1185  
12 A2 833 801   -185 A2   986  
13 B1 3154 3032   25 B1   3007  
14 B1 3061 2943   3 B1   2940  
15 B1 1192 1146   -79 B1   1225  
16 B1 1149 1105   -37 B1   1142  
17 B1 761 732   -104 B1   836  
18 B1 64 61   -29 B1   90  
19 B2 3014 2897   -69 B2   2966  
20 B2 1510 1452   -56 B2   1508  
21 B2 1312 1261   -197 B2   1458  
22 B2 1256 1208   -155 B2   1363  
23 B2 1069 1028   -200 B2   1228  
24 B2 958 921   -15 B2   936  
The calculated vibrational frequencies were scaled by 0.9614

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.