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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

mPW1PW91/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2979 20 A1 2959  
2 A1 2918 -12 A1 2930  
3 A1 1466 -7 A1 1473  
4 A1 1407 -54 A1 1461  
5 A1 1326 -16 A1 1342  
6 A1 1037 -97 A1 1134  
7 A1 924 -94 A1 1018  
8 A1 792 -116 A1 908  
9 A2 2956 -44 A2 3000  
10 A2 1178 -105 A2 1283  
11 A2 1116 -69 A2 1185  
12 A2 803 -183 A2 986  
13 B1 3039 32 B1 3007  
14 B1 2956 16 B1 2940  
15 B1 1140 -85 B1 1225  
16 B1 1098 -44 B1 1142  
17 B1 732 -104 B1 836  
18 B1 59 -31 B1 90  
19 B2 2907 -59 B2 2966  
20 B2 1435 -73 B2 1508  
21 B2 1254 -204 B2 1458  
22 B2 1208 -155 B2 1363  
23 B2 1042 -186 B2 1228  
24 B2 930 -6 B2 936  
The calculated vibrational frequencies were scaled by 0.9583

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.