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

Compare vibrational frequencies in CCCBDB for C4H5N (Pyrrole)

mPW1PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3384 -146 A1 3531  
2 A1 3149 -0 A1 3149  
3 A1 3122 -6 A1 3128  
4 A1 1443 -29 A1 1472  
5 A1 1361 -40 A1 1401  
6 A1 1101 -47 A1 1148  
7 A1 1022 -53 A1 1075  
8 A1 973 -44 A1 1017  
9 A1 819 -63 A1 882  
10 A2 844 -20 A2 864  
11 A2 668 -24 A2 692  
12 A2 578 -36 A2 614  
13 B1 803 -23 B1 827  
14 B1 687 -35 B1 722  
15 B1 576 -44 B1 621  
16 B1 392 -83 B1 475  
17 B2 3137 -7 B2 3143  
18 B2 3112 -7 B2 3119  
19 B2 1520 1 B2 1519  
20 B2 1407 -17 B2 1424  
21 B2 1216 -72 B2 1288  
22 B2 1062 -72 B2 1134  
23 B2 1004 -45 B2 1049  
24 B2 807 -58 B2 866  
The calculated vibrational frequencies were scaled by 0.8789

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.