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

Compare vibrational frequencies in CCCBDB for C4H4N2 (Pyrazine)

LSDA/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3060 5 Ag 3055  
2 Ag 1456 -124 Ag 1580  
3 Ag 1134 -99 Ag 1233  
4 Ag 928 -88 Ag 1016  
5 Ag 543 -59 Ag 602  
6 Au 892 -68 Au 960  
7 Au 258 -92 Au 350  
8 B1g 831 -96 B1g 927  
9 B1u 3042 30 B1u 3012  
10 B1u 1356 -127 B1u 1483  
11 B1u 1034 -96 B1u 1130  
12 B1u 903 -115 B1u 1018  
13 B2g 880 -103 B2g 983  
14 B2g 685 -71 B2g 756  
15 B2u 3054 -15 B2u 3069  
16 B2u 1296 -115 B2u 1411  
17 B2u 1103 -46 B2u 1149  
18 B2u 992 -71 B2u 1063  
19 B3g 3044 4 B3g 3040  
20 B3g 1397 -128 B3g 1525  
21 B3g 1220 -126 B3g 1346  
22 B3g 620 -84 B3g 704  
23 B3u 705 -80 B3u 785  
24 B3u 339 -79 B3u 418  
The calculated vibrational frequencies were scaled by 0.8955

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.