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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

PBEPBE/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3010 51 A1 2959  
2 A1 2957 27 A1 2930  
3 A1 1535 62 A1 1473  
4 A1 1470 9 A1 1461  
5 A1 1310 -32 A1 1342  
6 A1 981 -153 A1 1134  
7 A1 834 -184 A1 1018  
8 A1 767 -141 A1 908  
9 A2 2997 -3 A2 3000  
10 A2 1224 -59 A2 1283  
11 A2 1087 -98 A2 1185  
12 A2 848 -138 A2 986  
13 B1 3072 65 B1 3007  
14 B1 2997 57 B1 2940  
15 B1 1158 -67 B1 1225  
16 B1 1042 -100 B1 1142  
17 B1 739 -97 B1 836  
18 B1 78 -12 B1 90  
19 B2 2946 -20 B2 2966  
20 B2 1503 -5 B2 1508  
21 B2 1249 -209 B2 1458  
22 B2 1225 -138 B2 1363  
23 B2 947 -281 B2 1228  
24 B2 892 -44 B2 936  
The calculated vibrational frequencies were scaled by 0.9909

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.