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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for CH2ClCHClCH3 (Propane, 1,2-dichloro-)

mPW1PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3121 99 A 3022  
2 A 3110 106 A 3004  
3 A 3096 105 A 2991  
4 A 3019 49 A 2970  
5 A 2986 37 A 2949  
6 A 2960 52 A 2908  
7 A 1474 12 A 1462  
8 A 1468 9 A 1459  
9 A 1428 -18 A 1446  
10 A 1379 -12 A 1391  
11 A 1306 -41 A 1347  
12 A 1240 -46 A 1286  
13 A 1182 -56 A 1238  
14 A 1146 -35 A 1181  
15 A 1084 -36 A 1120  
16 A 1023 -53 A 1076  
17 A 987 -36 A 1023  
18 A 876 -14 A 890  
19 A 822 -28 A 850  
20 A 761 11 A 750  
21 A 695 10 A 685  
22 A 368 -49 A 417  
23 A 314 -44 A 358  
24 A 244 -41 A 285  
25 A 203 -47 A 250  
26 A 169 -34 A 203  
27 A 89 -19 A 108  
The calculated vibrational frequencies were scaled by 0.8789

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.