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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

MP2/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3042 83 A1 2959  
2 A' 2983 53 A1 2930  
3 A' 2974 1501 A1 1473  
4 A' 2920 1459 A1 1461  
5 A' 1481 139 A1 1342  
6 A' 1426 292 A1 1134  
7 A' 1316 298 A1 1018  
8 A' 1156 248 A1 908  
9 A' 1104 -1896 A2 3000  
10 A' 1013 -270 A2 1283  
11 A' 893 -292 A2 1185  
12 A' 811 -175 A2 986  
13 A' 685 -2322 B1 3007  
14 A' 98 -2842 B1 2940  
15 A" 2982 1757 B1 1225  
16 A" 2914 1772 B1 1142  
17 A" 1453 617 B1 836  
18 A" 1257 1167 B1 90  
19 A" 1210 -1756 B2 2966  
20 A" 1173 -335 B2 1508  
21 A" 1115 -343 B2 1458  
22 A" 994 -369 B2 1363  
23 A" 917 -311 B2 1228  
24 A" 798 -138 B2 936  
The calculated vibrational frequencies were scaled by 0.9495

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.