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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

B3PW91/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2971 12 A1 2959  
2 A1 2916 -14 A1 2930  
3 A1 1487 14 A1 1473  
4 A1 1432 -29 A1 1461  
5 A1 1336 -6 A1 1342  
6 A1 1025 -109 A1 1134  
7 A1 912 -106 A1 1018  
8 A1 787 -121 A1 908  
9 A2 2951 -49 A2 3000  
10 A2 1192 -91 A2 1283  
11 A2 1125 -60 A2 1185  
12 A2 813 -173 A2 986  
13 B1 3026 19 B1 3007  
14 B1 2950 10 B1 2940  
15 B1 1154 -71 B1 1225  
16 B1 1111 -31 B1 1142  
17 B1 743 -93 B1 836  
18 B1 82 -8 B1 90  
19 B2 2905 -61 B2 2966  
20 B2 1458 -50 B2 1508  
21 B2 1271 -187 B2 1458  
22 B2 1220 -143 B2 1363  
23 B2 1019 -209 B2 1228  
24 B2 926 -10 B2 936  
The calculated vibrational frequencies were scaled by 0.9631

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.