return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

MP2/SDD

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 3088 2981   22 A1   2959  
2 A1 3072 2966   36 A1   2930  
3 A1 1562 1508   35 A1   1473  
4 A1 1531 1477   16 A1   1461  
5 A1 1365 1318   -24 A1   1342  
6 A1 999 964   -170 A1   1134  
7 A1 820 791   -227 A1   1018  
8 A1 755 728   -180 A1   908  
9 A2 3151 3042   42 A2   3000  
10 A2 1256 1213   -70 A2   1283  
11 A2 1105 1067   -118 A2   1185  
12 A2 874 844   -142 A2   986  
13 B1 3171 3061   54 B1   3007  
14 B1 3142 3033   93 B1   2940  
15 B1 1212 1170   -55 B1   1225  
16 B1 1089 1051   -91 B1   1142  
17 B1 801 773   -63 B1   836  
18 B1 38 37   -53 B1   90  
19 B2 3071 2965   -1 B2   2966  
20 B2 1540 1487   -21 B2   1508  
21 B2 1309 1264   -194 B2   1458  
22 B2 1299 1254   -109 B2   1363  
23 B2 968 935   -293 B2   1228  
24 B2 895 863   -73 B2   936  
The calculated vibrational frequencies were scaled by 0.9653

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.