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Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

CCSD(T)/6-311G*

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 3071 2956   -3 A1   2959  
2 A1 3027 2914   -16 A1   2930  
3 A1 1570 1511   38 A1   1473  
4 A1 1518 1462   1 A1   1461  
5 A1 1399 1347   5 A1   1342  
6 A1 1060 1020   -114 A1   1134  
7 A1 943 907   -111 A1   1018  
8 A1 821 791   -117 A1   908  
9 A2 3070 2955   -45 A2   3000  
10 A2 1246 1199   -84 A2   1283  
11 A2 1176 1132   -53 A2   1185  
12 A2 846 814   -172 A2   986  
13 B1 3130 3013   6 B1   3007  
14 B1 3068 2953   13 B1   2940  
15 B1 1207 1162   -63 B1   1225  
16 B1 1161 1118   -24 B1   1142  
17 B1 769 740   -96 B1   836  
18 B1 37i 36i   -126 B1   90  
19 B2 3019 2906   -60 B2   2966  
20 B2 1541 1484   -24 B2   1508  
21 B2 1324 1274   -184 B2   1458  
22 B2 1269 1221   -142 B2   1363  
23 B2 1055 1016   -212 B2   1228  
24 B2 958 922   -14 B2   936  
The calculated vibrational frequencies were scaled by 0.9626

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.