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Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

CCD/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 3096 3011   52 A1   2959  
2 A1 3075 2990   60 A1   2930  
3 A1 1613 1569   96 A1   1473  
4 A1 1554 1511   50 A1   1461  
5 A1 1376 1338   -4 A1   1342  
6 A1 992 964   -170 A1   1134  
7 A1 853 830   -188 A1   1018  
8 A1 804 782   -126 A1   908  
9 A2 3121 3034   34 A2   3000  
10 A2 1276 1241   -42 A2   1283  
11 A2 1144 1113   -72 A2   1185  
12 A2 880 856   -130 A2   986  
13 B1 3156 3069   62 B1   3007  
14 B1 3118 3032   92 B1   2940  
15 B1 1221 1187   -38 B1   1225  
16 B1 1110 1079   -63 B1   1142  
17 B1 775 754   -82 B1   836  
18 B1 76 74   -15 B1   90  
19 B2 3068 2983   17 B2   2966  
20 B2 1587 1543   35 B2   1508  
21 B2 1319 1282   -176 B2   1458  
22 B2 1295 1259   -104 B2   1363  
23 B2 983 956   -272 B2   1228  
24 B2 902 877   -59 B2   936  
The calculated vibrational frequencies were scaled by 0.9723

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.