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

Compare vibrational frequencies in CCCBDB for C4H5N (Pyrrole)

B3PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3378 -152 A1 3531  
2 A1 3148 -1 A1 3149  
3 A1 3121 -7 A1 3128  
4 A1 1440 -32 A1 1472  
5 A1 1358 -43 A1 1401  
6 A1 1098 -50 A1 1148  
7 A1 1022 -52 A1 1075  
8 A1 972 -45 A1 1017  
9 A1 818 -63 A1 882  
10 A2 838 -26 A2 864  
11 A2 662 -30 A2 692  
12 A2 576 -38 A2 614  
13 B1 797 -30 B1 827  
14 B1 683 -39 B1 722  
15 B1 575 -45 B1 621  
16 B1 388 -87 B1 475  
17 B2 3135 -8 B2 3143  
18 B2 3111 -8 B2 3119  
19 B2 1515 -4 B2 1519  
20 B2 1402 -22 B2 1424  
21 B2 1216 -73 B2 1288  
22 B2 1062 -73 B2 1134  
23 B2 1002 -47 B2 1049  
24 B2 807 -59 B2 866  
The calculated vibrational frequencies were scaled by 0.885

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.