return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for CH3SCH3+ (dimethyl sulfide cation)

QCISD(T)/6-311G*

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 3168 3051           
2 A1 3028 2915           
3 A1 1465 1410           
4 A1 1401 1349   34 A1   1315  
5 A1 1091 1050   6 A1   1044  
6 A1 682 657   -21 A1   678  
7 A1 284 274   -10 A1   284  
8 A2 3112 2996           
9 A2 1438 1385           
10 A2 916 882           
11 A2 55i 53i           
12 B1 3114 2999           
13 B1 1468 1413           
14 B1 888 855           
15 B1 86 83   -89 B1   172  
16 B2 3167 3049           
17 B2 3022 2910           
18 B2 1440 1386           
19 B2 1377 1326           
20 B2 963 927           
21 B2 725 698           
The calculated vibrational frequencies were scaled by 0.9628

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.