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)

CISD/6-31G

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 3151 2955   -4 A1   2959  
2 A1 3134 2939   9 A1   2930  
3 A1 1625 1524   51 A1   1473  
4 A1 1581 1483   22 A1   1461  
5 A1 1414 1326   -16 A1   1342  
6 A1 1043 978   -156 A1   1134  
7 A1 894 838   -180 A1   1018  
8 A1 819 768   -140 A1   908  
9 A2 3188 2990   -10 A2   3000  
10 A2 1294 1214   -69 A2   1283  
11 A2 1162 1090   -95 A2   1185  
12 A2 895 839   -147 A2   986  
13 B1 3208 3008   1 B1   3007  
14 B1 3179 2981   41 B1   2940  
15 B1 1253 1175   -50 B1   1225  
16 B1 1152 1081   -61 B1   1142  
17 B1 809 759   -77 B1   836  
18 B1 38 36   -54 B1   90  
19 B2 3131 2936   -30 B2   2966  
20 B2 1602 1503   -5 B2   1508  
21 B2 1353 1269   -189 B2   1458  
22 B2 1344 1261   -102 B2   1363  
23 B2 1003 940   -288 B2   1228  
24 B2 957 897   -39 B2   936  
The calculated vibrational frequencies were scaled by 0.9378

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.