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

BLYP/cc-pVTZ

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' 3046 3037   32 A'   3005  
2 A' 3022 3013   58 A'   2955  
3 A' 3002 2993   66 A'   2927  
4 A' 2959 2950   72 A'   2878  
5 A' 1473 1469   -3 A'   1472  
6 A' 1457 1453   -1 A'   1454  
7 A' 1386 1382   -8 A'   1390  
8 A' 1239 1235   -35 A'   1270  
9 A' 1151 1147   -16 A'   1163  
10 A' 1046 1043   -22 A'   1065  
11 A' 848 846   -42 A'   888  
12 A' 564 562   -71 A'   633  
13 A' 409 407   -11 A'   418  
14 A' 323 322   -14 A'   336  
15 A' 255 254   1 A'   253  
16 A" 3041 3031   34 A"   2997  
17 A" 3012 3003   18 A"   2985  
18 A" 2953 2944   -3 A"   2947  
19 A" 1454 1449   -23 A"   1472  
20 A" 1445 1441   -13 A"   1454  
21 A" 1370 1365   -12 A"   1377  
22 A" 1328 1324   -10 A"   1334  
23 A" 1105 1102   -21 A"   1123  
24 A" 926 923   -49 A"   972  
25 A" 918 915   -21 A"   936  
26 A" 307 307   -10 A"   317  
27 A" 230 229   -47 A"   276  
The calculated vibrational frequencies were scaled by 0.997

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.