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Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

CCSD/TZVP

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 3121 2978   19 A1   2959  
2 A1 3083 2942   12 A1   2930  
3 A1 1580 1508   35 A1   1473  
4 A1 1525 1455   -6 A1   1461  
5 A1 1428 1363   21 A1   1342  
6 A1 1069 1020   -114 A1   1134  
7 A1 954 910   -108 A1   1018  
8 A1 830 792   -116 A1   908  
9 A2 3127 2984   -16 A2   3000  
10 A2 1251 1194   -89 A2   1283  
11 A2 1193 1139   -46 A2   1185  
12 A2 854 815   -171 A2   986  
13 B1 3180 3035   28 B1   3007  
14 B1 3125 2982   42 B1   2940  
15 B1 1220 1164   -61 B1   1225  
16 B1 1183 1129   -13 B1   1142  
17 B1 785 749   -87 B1   836  
18 B1 49i 46i   -136 B1   90  
19 B2 3075 2934   -32 B2   2966  
20 B2 1550 1479   -29 B2   1508  
21 B2 1358 1296   -162 B2   1458  
22 B2 1292 1233   -130 B2   1363  
23 B2 1068 1019   -209 B2   1228  
24 B2 964 920   -16 B2   936  
The calculated vibrational frequencies were scaled by 0.9544

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.