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Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

QCISD/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 3061 2950   -9 A1   2959  
2 A1 3047 2936   6 A1   2930  
3 A1 1583 1526   53 A1   1473  
4 A1 1543 1486   25 A1   1461  
5 A1 1364 1314   -28 A1   1342  
6 A1 1003 967   -167 A1   1134  
7 A1 836 805   -213 A1   1018  
8 A1 781 752   -156 A1   908  
9 A2 3098 2985   -15 A2   3000  
10 A2 1259 1213   -70 A2   1283  
11 A2 1120 1079   -106 A2   1185  
12 A2 874 842   -144 A2   986  
13 B1 3119 3006   -1 B1   3007  
14 B1 3090 2977   37 B1   2940  
15 B1 1214 1170   -55 B1   1225  
16 B1 1105 1065   -77 B1   1142  
17 B1 789 761   -75 B1   836  
18 B1 42i 41i   -131 B1   90  
19 B2 3043 2932   -34 B2   2966  
20 B2 1561 1504   -4 B2   1508  
21 B2 1306 1259   -199 B2   1458  
22 B2 1301 1254   -109 B2   1363  
23 B2 961 926   -302 B2   1228  
24 B2 903 870   -66 B2   936  
The calculated vibrational frequencies were scaled by 0.9636

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.