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

Compare vibrational frequencies in CCCBDB for C4H5N (Pyrrole)

QCISD/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3558 27 A1 3531  
2 A1 3157 8 A1 3149  
3 A1 3137 9 A1 3128  
4 A1 1459 -13 A1 1472  
5 A1 1386 -15 A1 1401  
6 A1 1125 -23 A1 1148  
7 A1 1055 -20 A1 1075  
8 A1 1000 -17 A1 1017  
9 A1 855 -27 A1 882  
10 A2 766 -98 A2 864  
11 A2 643 -49 A2 692  
12 A2 554 -60 A2 614  
13 B1 763 -63 B1 827  
14 B1 686 -36 B1 722  
15 B1 586 -35 B1 621  
16 B1 378 -96 B1 475  
17 B2 3152 9 B2 3143  
18 B2 3126 7 B2 3119  
19 B2 1532 13 B2 1519  
20 B2 1423 -1 B2 1424  
21 B2 1272 -16 B2 1288  
22 B2 1124 -10 B2 1134  
23 B2 1036 -13 B2 1049  
24 B2 835 -30 B2 866  
The calculated vibrational frequencies were scaled by 0.9454

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.