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Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

B2PLYP=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 3134 3134   175 A1   2959  
2 A1 3105 3105   175 A1   2930  
3 A1 1618 1618   145 A1   1473  
4 A1 1556 1556   95 A1   1461  
5 A1 1380 1380   38 A1   1342  
6 A1 1001 1001   -133 A1   1134  
7 A1 852 852   -166 A1   1018  
8 A1 801 801   -107 A1   908  
9 A2 3151 3151   151 A2   3000  
10 A2 1288 1288   5 A2   1283  
11 A2 1142 1142   -43 A2   1185  
12 A2 887 887   -99 A2   986  
13 B1 3195 3195   188 B1   3007  
14 B1 3149 3149   209 B1   2940  
15 B1 1226 1226   1 B1   1225  
16 B1 1105 1105   -37 B1   1142  
17 B1 777 777   -59 B1   836  
18 B1 85 85   -5 B1   90  
19 B2 3096 3096   130 B2   2966  
20 B2 1589 1589   81 B2   1508  
21 B2 1323 1323   -135 B2   1458  
22 B2 1296 1296   -67 B2   1363  
23 B2 970 970   -258 B2   1228  
24 B2 915 915   -21 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.