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

Compare vibrational frequencies in CCCBDB for C4H4N2 (Pyrazine)

HF/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3047 -8 Ag 3055  
2 Ag 1540 -40 Ag 1580  
3 Ag 1148 -85 Ag 1233  
4 Ag 965 -51 Ag 1016  
5 Ag 558 -44 Ag 602  
6 Au 954 -6 Au 960  
7 Au 361 11 Au 350  
8 B1g 883 -44 B1g 927  
9 B1u 3025 13 B1u 3012  
10 B1u 1423 -60 B1u 1483  
11 B1u 1057 -73 B1u 1130  
12 B1u 933 -85 B1u 1018  
13 B2g 929 -54 B2g 983  
14 B2g 707 -49 B2g 756  
15 B2u 3042 -28 B2u 3069  
16 B2u 1315 -96 B2u 1411  
17 B2u 1023 -126 B2u 1149  
18 B2u 797 -266 B2u 1063  
19 B3g 3031 -9 B3g 3040  
20 B3g 1485 -40 B3g 1525  
21 B3g 1245 -101 B3g 1346  
22 B3g 637 -67 B3g 704  
23 B3u 751 -34 B3u 785  
24 B3u 388 -30 B3u 418  
The calculated vibrational frequencies were scaled by 0.8165

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.