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Compare vibrational frequencies in CCCBDB for CH3CHClCH3 (Propane, 2-chloro-)

mPW1PW91/STO-3G

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' 3548 3119   114 A'   3005  
2 A' 3533 3105   150 A'   2955  
3 A' 3427 3012   85 A'   2927  
4 A' 3362 2955   77 A'   2878  
5 A' 1689 1485   13 A'   1472  
6 A' 1680 1476   22 A'   1454  
7 A' 1583 1391   1 A'   1390  
8 A' 1401 1231   -39 A'   1270  
9 A' 1297 1140   -23 A'   1163  
10 A' 1176 1034   -31 A'   1065  
11 A' 990 870   -18 A'   888  
12 A' 733 644   11 A'   633  
13 A' 433 381   -37 A'   418  
14 A' 336 295   -41 A'   336  
15 A' 243 213   -40 A'   253  
16 A" 3547 3117   120 A"   2997  
17 A" 3531 3103   118 A"   2985  
18 A" 3362 2954   7 A"   2947  
19 A" 1679 1475   3 A"   1472  
20 A" 1673 1471   17 A"   1454  
21 A" 1571 1380   3 A"   1377  
22 A" 1479 1300   -34 A"   1334  
23 A" 1247 1096   -27 A"   1123  
24 A" 1050 923   -49 A"   972  
25 A" 1028 904   -32 A"   936  
26 A" 318 279   -38 A"   317  
27 A" 223 196   -80 A"   276  
The calculated vibrational frequencies were scaled by 0.8789

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.