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Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

PBEPBE/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 3039 3011   52 A1   2959  
2 A1 2987 2959   29 A1   2930  
3 A1 1549 1534   61 A1   1473  
4 A1 1484 1470   9 A1   1461  
5 A1 1321 1309   -33 A1   1342  
6 A1 990 981   -153 A1   1134  
7 A1 841 833   -185 A1   1018  
8 A1 773 766   -142 A1   908  
9 A2 3027 3000   -0 A2   3000  
10 A2 1236 1225   -58 A2   1283  
11 A2 1096 1086   -99 A2   1185  
12 A2 856 848   -138 A2   986  
13 B1 3101 3073   66 B1   3007  
14 B1 3027 3000   60 B1   2940  
15 B1 1169 1158   -67 B1   1225  
16 B1 1050 1041   -101 B1   1142  
17 B1 745 738   -98 B1   836  
18 B1 76 76   -14 B1   90  
19 B2 2975 2948   -18 B2   2966  
20 B2 1517 1503   -5 B2   1508  
21 B2 1260 1249   -209 B2   1458  
22 B2 1236 1225   -138 B2   1363  
23 B2 956 947   -281 B2   1228  
24 B2 900 892   -44 B2   936  
The calculated vibrational frequencies were scaled by 0.9909

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.