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Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

MP2/aug-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 3130 2983   24 A1   2959  
2 A1 3081 2936   6 A1   2930  
3 A1 1559 1485   12 A1   1473  
4 A1 1506 1435   -26 A1   1461  
5 A1 1376 1311   -31 A1   1342  
6 A1 1057 1007   -127 A1   1134  
7 A1 932 888   -130 A1   1018  
8 A1 798 760   -148 A1   908  
9 A2 3135 2987   -13 A2   3000  
10 A2 1246 1188   -95 A2   1283  
11 A2 1173 1118   -67 A2   1185  
12 A2 837 798   -188 A2   986  
13 B1 3199 3048   41 B1   3007  
14 B1 3133 2985   45 B1   2940  
15 B1 1205 1148   -77 B1   1225  
16 B1 1149 1095   -47 B1   1142  
17 B1 766 730   -106 B1   836  
18 B1 96i 92i   -181 B1   90  
19 B2 3075 2930   -36 B2   2966  
20 B2 1531 1459   -49 B2   1508  
21 B2 1321 1259   -199 B2   1458  
22 B2 1258 1198   -165 B2   1363  
23 B2 1045 996   -232 B2   1228  
24 B2 963 918   -18 B2   936  
The calculated vibrational frequencies were scaled by 0.9529

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.