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

BLYP/6-31G

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 3153 3129   107 A   3022  
2 A 3089 3065   61 A   3004  
3 A 3075 3051   60 A   2991  
4 A 3069 3046   76 A   2970  
5 A 3056 3033   84 A   2949  
6 A 2987 2964   56 A   2908  
7 A 1504 1492   30 A   1462  
8 A 1494 1483   24 A   1459  
9 A 1481 1470   24 A   1446  
10 A 1422 1411   20 A   1391  
11 A 1372 1362   15 A   1347  
12 A 1268 1258   -28 A   1286  
13 A 1233 1224   -14 A   1238  
14 A 1179 1170   -11 A   1181  
15 A 1130 1121   1 A   1120  
16 A 1051 1043   -33 A   1076  
17 A 1019 1011   -12 A   1023  
18 A 908 901   11 A   890  
19 A 848 841   -9 A   850  
20 A 620 615   -135 A   750  
21 A 559 555   -130 A   685  
22 A 406 403   -14 A   417  
23 A 318 315   -43 A   358  
24 A 251 249   -36 A   285  
25 A 242 240   -10 A   250  
26 A 188 186   -17 A   203  
27 A 105 105   -3 A   108  
The calculated vibrational frequencies were scaled by 0.9924

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.