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 CH2ClCCCl (1,3-dichloropropyne)

MP2=FULL/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 A' 3141 2992   35 A'   2957  
2 A' 2279 2172   -89 A'   2261  
3 A' 1492 1421   -12 A'   1433  
4 A' 1348 1284   20 A'   1264  
5 A' 1136 1082   -16 A'   1098  
6 A' 749 713   4 A'   709  
7 A' 630 600   -17 A'   617  
8 A' 371 353   -71 A'   424  
9 A' 244 233   -49 A'   282  
10 A' 84 80   -9 A'   89  
11 A" 3204 3052   58 A"   2994  
12 A" 1220 1162   -10 A"   1172  
13 A" 938 894   -10 A"   904  
14 A" 193 184   -153 A"   337  
15 A" 87 83   -93 A"   176  
The calculated vibrational frequencies were scaled by 0.9527

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.