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

Compare vibrational frequencies in CCCBDB for C4H4N2 (Pyrazine)

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3059 4 Ag 3055  
2 Ag 1437 -143 Ag 1580  
3 Ag 1131 -102 Ag 1233  
4 Ag 886 -130 Ag 1016  
5 Ag 547 -55 Ag 602  
6 Au 904 -56 Au 960  
7 Au 329 -21 Au 350  
8 B1g 844 -83 B1g 927  
9 B1u 3047 35 B1u 3012  
10 B1u 1369 -114 B1u 1483  
11 B1u 1019 -111 B1u 1130  
12 B1u 914 -104 B1u 1018  
13 B2g 887 -96 B2g 983  
14 B2g 685 -71 B2g 756  
15 B2u 3055 -14 B2u 3069  
16 B2u 1275 -136 B2u 1411  
17 B2u 983 -166 B2u 1149  
18 B2u 858 -205 B2u 1063  
19 B3g 3045 5 B3g 3040  
20 B3g 1368 -157 B3g 1525  
21 B3g 1216 -130 B3g 1346  
22 B3g 621 -83 B3g 704  
23 B3u 716 -69 B3u 785  
24 B3u 359 -59 B3u 418  
The calculated vibrational frequencies were scaled by 0.8719

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.