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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

mPW1PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2993 34 A1 2959  
2 A1 2959 29 A1 2930  
3 A1 1526 53 A1 1473  
4 A1 1462 1 A1 1461  
5 A1 1312 -30 A1 1342  
6 A1 979 -155 A1 1134  
7 A1 845 -173 A1 1018  
8 A1 774 -134 A1 908  
9 A2 3004 4 A2 3000  
10 A2 1221 -62 A2 1283  
11 A2 1091 -94 A2 1185  
12 A2 841 -145 A2 986  
13 B1 3055 48 B1 3007  
14 B1 3004 64 B1 2940  
15 B1 1163 -62 B1 1225  
16 B1 1055 -87 B1 1142  
17 B1 735 -101 B1 836  
18 B1 88 -2 B1 90  
19 B2 2949 -17 B2 2966  
20 B2 1496 -12 B2 1508  
21 B2 1257 -201 B2 1458  
22 B2 1229 -134 B2 1363  
23 B2 957 -271 B2 1228  
24 B2 896 -40 B2 936  
The calculated vibrational frequencies were scaled by 0.9546

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.