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

BLYP/aug-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' 3043 3033   28 A'   3005  
2 A' 3020 3010   55 A'   2955  
3 A' 3000 2990   63 A'   2927  
4 A' 2957 2947   69 A'   2878  
5 A' 1472 1467   -5 A'   1472  
6 A' 1456 1451   -3 A'   1454  
7 A' 1385 1380   -10 A'   1390  
8 A' 1237 1233   -37 A'   1270  
9 A' 1150 1146   -17 A'   1163  
10 A' 1045 1042   -23 A'   1065  
11 A' 848 845   -43 A'   888  
12 A' 561 559   -74 A'   633  
13 A' 408 407   -11 A'   418  
14 A' 324 322   -14 A'   336  
15 A' 254 253   -0 A'   253  
16 A" 3038 3028   31 A"   2997  
17 A" 3010 3000   15 A"   2985  
18 A" 2952 2941   -6 A"   2947  
19 A" 1452 1447   -25 A"   1472  
20 A" 1443 1438   -16 A"   1454  
21 A" 1368 1363   -14 A"   1377  
22 A" 1327 1322   -12 A"   1334  
23 A" 1105 1101   -22 A"   1123  
24 A" 925 922   -50 A"   972  
25 A" 918 915   -21 A"   936  
26 A" 307 306   -11 A"   317  
27 A" 228 228   -48 A"   276  
The calculated vibrational frequencies were scaled by 0.9966

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.