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

Compare vibrational frequencies in CCCBDB for C4H4N2 (Pyrazine)

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3081 26 Ag 3055  
2 Ag 1450 -130 Ag 1580  
3 Ag 1145 -88 Ag 1233  
4 Ag 901 -115 Ag 1016  
5 Ag 557 -45 Ag 602  
6 Au 887 -73 Au 960  
7 Au 283 -67 Au 350  
8 B1g 837 -90 B1g 927  
9 B1u 3062 50 B1u 3012  
10 B1u 1381 -102 B1u 1483  
11 B1u 1023 -107 B1u 1130  
12 B1u 911 -107 B1u 1018  
13 B2g 876 -107 B2g 983  
14 B2g 672 -84 B2g 756  
15 B2u 3076 7 B2u 3069  
16 B2u 1303 -108 B2u 1411  
17 B2u 1039 -110 B2u 1149  
18 B2u 964 -99 B2u 1063  
19 B3g 3065 25 B3g 3040  
20 B3g 1368 -157 B3g 1525  
21 B3g 1227 -119 B3g 1346  
22 B3g 623 -81 B3g 704  
23 B3u 712 -73 B3u 785  
24 B3u 342 -76 B3u 418  
The calculated vibrational frequencies were scaled by 0.9252

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.