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Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

CCSD(T)/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 3096 2978   19 A1   2959  
2 A1 3049 2934   4 A1   2930  
3 A1 1590 1530   57 A1   1473  
4 A1 1536 1478   17 A1   1461  
5 A1 1402 1348   6 A1   1342  
6 A1 1063 1023   -111 A1   1134  
7 A1 942 906   -112 A1   1018  
8 A1 815 784   -124 A1   908  
9 A2 3089 2972   -28 A2   3000  
10 A2 1252 1205   -78 A2   1283  
11 A2 1174 1129   -56 A2   1185  
12 A2 857 824   -162 A2   986  
13 B1 3151 3031   24 B1   3007  
14 B1 3088 2971   31 B1   2940  
15 B1 1215 1168   -57 B1   1225  
16 B1 1160 1116   -26 B1   1142  
17 B1 782 752   -84 B1   836  
18 B1 74i 71i   -161 B1   90  
19 B2 3041 2925   -41 B2   2966  
20 B2 1561 1502   -6 B2   1508  
21 B2 1327 1276   -182 B2   1458  
22 B2 1285 1236   -127 B2   1363  
23 B2 1055 1015   -213 B2   1228  
24 B2 967 931   -5 B2   936  
The calculated vibrational frequencies were scaled by 0.9621

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.