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Compare vibrational frequencies in CCCBDB for C4H5N (Pyrrole)

DREIDING

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1 3022 2828   -703 A1   3531  
2 A1 3013 2820   -329 A1   3149  
3 A1 2988 2797   -331 A1   3128  
4 A1 1975 1849   377 A1   1472  
5 A1 1816 1700   299 A1   1401  
6 A1 1313 1229   81 A1   1148  
7 A1 1303 1219   145 A1   1075  
8 A1 1213 1136   119 A1   1017  
9 A1 744 696   -186 A1   882  
10 A2 1496 1400   536 A2   864  
11 A2 1216 1138   446 A2   692  
12 A2 544 509   -105 A2   614  
13 B1 1508 1411   585 B1   827  
14 B1 1229 1150   428 B1   722  
15 B1 968 906   285 B1   621  
16 B1 549 513   39 B1   475  
17 B2 3018 2825   -318 B2   3143  
18 B2 3000 2808   -311 B2   3119  
19 B2 1957 1832   313 B2   1519  
20 B2 1818 1702   277 B2   1424  
21 B2 1545 1446   158 B2   1288  
22 B2 1365 1278   144 B2   1134  
23 B2 1226 1148   99 B2   1049  
24 B2 740 692   -173 B2   866  
The calculated vibrational frequencies were scaled by 0.936

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.