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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 3117 3117   158 A1   2959  
2 A1 3100 3100   170 A1   2930  
3 A1 1596 1596   123 A1   1473  
4 A1 1554 1554   93 A1   1461  
5 A1 1380 1380   38 A1   1342  
6 A1 1023 1023   -111 A1   1134  
7 A1 853 853   -165 A1   1018  
8 A1 790 790   -118 A1   908  
9 A2 3153 3153   153 A2   3000  
10 A2 1274 1274   -9 A2   1283  
11 A2 1136 1136   -49 A2   1185  
12 A2 882 882   -104 A2   986  
13 B1 3180 3180   173 B1   3007  
14 B1 3147 3147   207 B1   2940  
15 B1 1229 1229   4 B1   1225  
16 B1 1120 1120   -22 B1   1142  
17 B1 797 797   -39 B1   836  
18 B1 54 54   -36 B1   90  
19 B2 3093 3093   127 B2   2966  
20 B2 1572 1572   64 B2   1508  
21 B2 1328 1328   -130 B2   1458  
22 B2 1310 1310   -53 B2   1363  
23 B2 981 981   -247 B2   1228  
24 B2 919 919   -17 B2   936  
The calculated vibrational frequencies were scaled by 1

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.