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

Compare vibrational frequencies in CCCBDB for C4H4N2 (Pyrazine)

LSDA/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3090 35 Ag 3055  
2 Ag 1543 -37 Ag 1580  
3 Ag 1214 -19 Ag 1233  
4 Ag 1015 -1 Ag 1016  
5 Ag 587 -15 Ag 602  
6 Au 966 6 Au 960  
7 Au 283 -67 Au 350  
8 B1g 909 -18 B1g 927  
9 B1u 3067 55 B1u 3012  
10 B1u 1439 -44 B1u 1483  
11 B1u 1129 -1 B1u 1130  
12 B1u 974 -44 B1u 1018  
13 B2g 964 -19 B2g 983  
14 B2g 762 6 B2g 756  
15 B2u 3080 11 B2u 3069  
16 B2u 1394 -17 B2u 1411  
17 B2u 1280 131 B2u 1149  
18 B2u 1064 1 B2u 1063  
19 B3g 3065 25 B3g 3040  
20 B3g 1532 7 B3g 1525  
21 B3g 1323 -23 B3g 1346  
22 B3g 696 -8 B3g 704  
23 B3u 771 -14 B3u 785  
24 B3u 422 4 B3u 418  
The calculated vibrational frequencies were scaled by 0.9797

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.