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)

mPW1PW91/6-31G(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 3114 2972   13 A1   2959  
2 A1 3045 2907   -23 A1   2930  
3 A1 1549 1479   6 A1   1473  
4 A1 1492 1424   -37 A1   1461  
5 A1 1393 1330   -12 A1   1342  
6 A1 1080 1032   -102 A1   1134  
7 A1 963 920   -98 A1   1018  
8 A1 822 785   -123 A1   908  
9 A2 3084 2944   -56 A2   3000  
10 A2 1239 1183   -100 A2   1283  
11 A2 1176 1122   -63 A2   1185  
12 A2 837 799   -187 A2   986  
13 B1 3174 3030   23 B1   3007  
14 B1 3083 2943   3 B1   2940  
15 B1 1201 1147   -78 B1   1225  
16 B1 1157 1104   -38 B1   1142  
17 B1 764 730   -106 B1   836  
18 B1 60 57   -33 B1   90  
19 B2 3034 2897   -69 B2   2966  
20 B2 1518 1450   -58 B2   1508  
21 B2 1321 1261   -197 B2   1458  
22 B2 1265 1208   -155 B2   1363  
23 B2 1085 1036   -192 B2   1228  
24 B2 966 922   -14 B2   936  
The calculated vibrational frequencies were scaled by 0.9547

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.