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Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

PBEPBE/6-311G*

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 3012 2981   22 A1   2959  
2 A1 2948 2918   -12 A1   2930  
3 A1 1512 1496   23 A1   1473  
4 A1 1458 1442   -19 A1   1461  
5 A1 1348 1334   -8 A1   1342  
6 A1 1033 1022   -112 A1   1134  
7 A1 908 899   -119 A1   1018  
8 A1 788 780   -128 A1   908  
9 A2 2980 2949   -51 A2   3000  
10 A2 1212 1200   -83 A2   1283  
11 A2 1138 1126   -59 A2   1185  
12 A2 827 818   -168 A2   986  
13 B1 3067 3035   28 B1   3007  
14 B1 2978 2947   7 B1   2940  
15 B1 1164 1152   -73 B1   1225  
16 B1 1118 1107   -35 B1   1142  
17 B1 750 743   -93 B1   836  
18 B1 62 62   -28 B1   90  
19 B2 2937 2906   -60 B2   2966  
20 B2 1482 1466   -42 B2   1508  
21 B2 1278 1265   -193 B2   1458  
22 B2 1229 1216   -147 B2   1363  
23 B2 1010 999   -229 B2   1228  
24 B2 940 930   -6 B2   936  
The calculated vibrational frequencies were scaled by 0.9896

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.