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Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

CCD/cc-pVTZ

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 3123 2916   -43 A1   2959  
2 A1 3076 2872   -58 A1   2930  
3 A1 1573 1468   -5 A1   1473  
4 A1 1515 1415   -46 A1   1461  
5 A1 1412 1318   -24 A1   1342  
6 A1 1080 1008   -126 A1   1134  
7 A1 966 902   -116 A1   1018  
8 A1 833 778   -130 A1   908  
9 A2 3118 2911   -89 A2   3000  
10 A2 1255 1172   -111 A2   1283  
11 A2 1191 1112   -73 A2   1185  
12 A2 846 790   -196 A2   986  
13 B1 3181 2970   -37 B1   3007  
14 B1 3116 2910   -30 B1   2940  
15 B1 1224 1143   -82 B1   1225  
16 B1 1175 1097   -45 B1   1142  
17 B1 775 724   -112 B1   836  
18 B1 36 33   -57 B1   90  
19 B2 3068 2865   -102 B2   2966  
20 B2 1544 1441   -67 B2   1508  
21 B2 1343 1254   -204 B2   1458  
22 B2 1285 1199   -164 B2   1363  
23 B2 1092 1019   -209 B2   1228  
24 B2 964 900   -36 B2   936  
The calculated vibrational frequencies were scaled by 0.9337

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.