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Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

B2PLYP=FULLultrafine/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 3128 2967   8 A1   2959  
2 A1 3076 2919   -11 A1   2930  
3 A1 1598 1516   43 A1   1473  
4 A1 1541 1462   1 A1   1461  
5 A1 1413 1341   -1 A1   1342  
6 A1 1066 1012   -122 A1   1134  
7 A1 943 895   -123 A1   1018  
8 A1 818 776   -132 A1   908  
9 A2 3115 2956   -44 A2   3000  
10 A2 1263 1198   -85 A2   1283  
11 A2 1184 1123   -62 A2   1185  
12 A2 860 816   -170 A2   986  
13 B1 3184 3021   14 B1   3007  
14 B1 3114 2955   15 B1   2940  
15 B1 1222 1159   -66 B1   1225  
16 B1 1168 1108   -34 B1   1142  
17 B1 785 745   -91 B1   836  
18 B1 23 22   -68 B1   90  
19 B2 3067 2910   -56 B2   2966  
20 B2 1568 1488   -20 B2   1508  
21 B2 1337 1268   -190 B2   1458  
22 B2 1293 1227   -136 B2   1363  
23 B2 1057 1002   -226 B2   1228  
24 B2 968 918   -18 B2   936  
The calculated vibrational frequencies were scaled by 0.9487

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.