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Compare vibrational frequencies in CCCBDB for C5H6N+ (Pyridinium)

QCISD(T)/TZVP

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1 3563 3432   50 A1   3382  
2 A1 3257 3137           
3 A1 3244 3125   196 A1   2929  
4 A1 3226 3107           
5 A1 1665 1604   -31 A1   1635  
6 A1 1517 1461   -29 A1   1490  
7 A1 1229 1184           
8 A1 1073 1034           
9 A1 1034 996           
10 A1 1011 973           
11 A1 611 589           
12 A2 805 775           
13 A2 745 717           
14 A2 271 261           
15 B1 856 825           
16 B1 813 783           
17 B1 755 728           
18 B1 663 639   -96 B1   735  
19 B1 361 348   -319 B1   667  
20 B1 485i 467i           
21 B2 3255 3135   170 B2   2965  
22 B2 3242 3123           
23 B2 1645 1585   -23 B2   1608  
24 B2 1573 1515   -27 B2   1542  
25 B2 1413 1361           
26 B2 1347 1297   -33 B2   1330  
27 B2 1278 1231           
28 B2 1198 1154           
29 B2 1075 1036           
30 B2 637 613           
The calculated vibrational frequencies were scaled by 0.9632

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.