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

Compare vibrational frequencies in CCCBDB for C4H4N2 (Pyrazine)

MP2/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3070 15 Ag 3055  
2 Ag 1526 -54 Ag 1580  
3 Ag 1193 -40 Ag 1233  
4 Ag 961 -55 Ag 1016  
5 Ag 565 -37 Ag 602  
6 Au 798 -162 Au 960  
7 Au 301 -49 Au 350  
8 B1g 876 -51 B1g 927  
9 B1u 3053 41 B1u 3012  
10 B1u 1427 -56 B1u 1483  
11 B1u 1099 -31 B1u 1130  
12 B1u 975 -43 B1u 1018  
13 B2g 862 -121 B2g 983  
14 B2g 703 -53 B2g 756  
15 B2u 3066 -3 B2u 3069  
16 B2u 1368 -43 B2u 1411  
17 B2u 1269 120 B2u 1149  
18 B2u 1027 -36 B2u 1063  
19 B3g 3052 12 B3g 3040  
20 B3g 1479 -46 B3g 1525  
21 B3g 1302 -44 B3g 1346  
22 B3g 668 -36 B3g 704  
23 B3u 748 -37 B3u 785  
24 B3u 396 -22 B3u 418  
The calculated vibrational frequencies were scaled by 0.9528

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.