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Compare vibrational frequencies in CCCBDB for C4H5N (Pyrrole)

HF/aug-cc-pVTZ

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 965 878   -2653 A1   3531  
2 A1 1095 997   -2152 A1   3149  
3 A1 1144 1042   -2086 A1   3128  
4 A1 1251 1139   -333 A1   1472  
5 A1 1524 1387   -14 A1   1401  
6 A1 1627 1481   333 A1   1148  
7 A1 3389 3085   2011 A1   1075  
8 A1 3412 3106   2089 A1   1017  
9 A1 3914 3563   2682 A1   882  
10 A2 676 615   -249 A2   864  
11 A2 816 743   51 A2   692  
12 A2 1009 918   304 A2   614  
13 B1 519 472   -354 B1   827  
14 B1 682 621   -101 B1   722  
15 B1 829 755   134 B1   621  
16 B1 984 896   421 B1   475  
17 B2 943 859   -2284 B2   3143  
18 B2 1151 1048   -2071 B2   3119  
19 B2 1235 1124   -395 B2   1519  
20 B2 1426 1299   -126 B2   1424  
21 B2 1568 1428   139 B2   1288  
22 B2 1716 1562   428 B2   1134  
23 B2 3377 3075   2026 B2   1049  
24 B2 3406 3100   2235 B2   866  
The calculated vibrational frequencies were scaled by 0.9104

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.