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Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

PBEPBEultrafine/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 3030 2980   21 A1   2959  
2 A1 2957 2909   -21 A1   2930  
3 A1 1528 1503   30 A1   1473  
4 A1 1471 1447   -14 A1   1461  
5 A1 1353 1330   -12 A1   1342  
6 A1 1039 1022   -112 A1   1134  
7 A1 917 902   -116 A1   1018  
8 A1 783 770   -138 A1   908  
9 A2 2988 2938   -62 A2   3000  
10 A2 1208 1188   -95 A2   1283  
11 A2 1138 1119   -66 A2   1185  
12 A2 825 812   -174 A2   986  
13 B1 3086 3035   28 B1   3007  
14 B1 2987 2937   -3 B1   2940  
15 B1 1164 1144   -81 B1   1225  
16 B1 1115 1097   -45 B1   1142  
17 B1 753 740   -96 B1   836  
18 B1 25 25   -65 B1   90  
19 B2 2945 2896   -70 B2   2966  
20 B2 1496 1472   -36 B2   1508  
21 B2 1276 1255   -203 B2   1458  
22 B2 1228 1208   -155 B2   1363  
23 B2 1027 1010   -218 B2   1228  
24 B2 943 928   -8 B2   936  
The calculated vibrational frequencies were scaled by 0.9835

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.