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

Compare vibrational frequencies in CCCBDB for C4H5N (Pyrrole)

MP2/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3550 19 A1 3531  
2 A1 3150 1 A1 3149  
3 A1 3123 -4 A1 3128  
4 A1 1427 -45 A1 1472  
5 A1 1356 -45 A1 1401  
6 A1 1099 -49 A1 1148  
7 A1 1064 -10 A1 1075  
8 A1 997 -20 A1 1017  
9 A1 870 -11 A1 882  
10 A2 632 -232 A2 864  
11 A2 519 -173 A2 692  
12 B1 668 54 A2 614  
13 B1 612 -215 B1 827  
14 B1 565 -157 B1 722  
15 B1 451 -170 B1 621  
16 B2 3140 2665 B1 475  
17 B2 3111 -32 B2 3143  
18 B2 1497 -1621 B2 3119  
19 B2 1403 -116 B2 1519  
20 B2 1274 -150 B2 1424  
21 B2 1153 -136 B2 1288  
22 B2 1032 -102 B2 1134  
23 B2 855 -194 B2 1049  
24   -866 B2 866  
The calculated vibrational frequencies were scaled by 0.976

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.