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

wB97X-D/3-21G

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 3227 3227           
2 A1 3078 3078           
3 A1 1496 1496           
4 A1 1420 1420   105 A1   1315  
5 A1 1102 1102   58 A1   1044  
6 A1 597 597   -81 A1   678  
7 A1 255 255   -29 A1   284  
8 A2 3168 3168           
9 A2 1475 1475           
10 A2 949 949           
11 A2 38i 38i           
12 B1 3169 3169           
13 B1 1501 1501           
14 B1 914 914           
15 B1 101 101   -71 B1   172  
16 B2 3224 3224           
17 B2 3070 3070           
18 B2 1466 1466           
19 B2 1399 1399           
20 B2 989 989           
21 B2 626 626           
The calculated vibrational frequencies were scaled by 1

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.