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=FULL/3-21G*

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 3141 2978   19 A1   2959  
2 A1 3118 2956   26 A1   2930  
3 A1 1634 1549   76 A1   1473  
4 A1 1572 1490   29 A1   1461  
5 A1 1389 1317   -25 A1   1342  
6 A1 995 943   -191 A1   1134  
7 A1 844 800   -218 A1   1018  
8 A1 782 742   -166 A1   908  
9 A2 3170 3005   5 A2   3000  
10 A2 1296 1228   -55 A2   1283  
11 A2 1151 1091   -94 A2   1185  
12 A2 892 845   -141 A2   986  
13 B1 3208 3041   34 B1   3007  
14 B1 3167 3003   63 B1   2940  
15 B1 1232 1168   -57 B1   1225  
16 B1 1111 1053   -89 B1   1142  
17 B1 786 745   -91 B1   836  
18 B1 26 25   -65 B1   90  
19 B2 3112 2950   -16 B2   2966  
20 B2 1607 1523   15 B2   1508  
21 B2 1330 1261   -197 B2   1458  
22 B2 1309 1241   -122 B2   1363  
23 B2 968 918   -310 B2   1228  
24 B2 910 863   -73 B2   936  
The calculated vibrational frequencies were scaled by 0.948

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.