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

Compare vibrational frequencies in CCCBDB for C5H10 (Cyclopropane, 1,1-dimethyl-)

PBEPBE/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2945 -48 A1 2993  
2 A1 2905 -45 A1 2950  
3 A1 2830 -152 A1 2982  
4 A1 1454 -16 A1 1470  
5 A1 1413 -47 A1 1460  
6 A1 1351 -34 A1 1385  
7 A1 1256 -79 A1 1335  
8 A1 1008 -34 A1 1042  
9 A1 972 -35 A1 1007  
10 A1 870 -58 A1 928  
11 A1 629 -49 A1 678  
12 A1 322 -34 A1 356  
13 A2 3021 -40 A2 3061  
14 A2 2887 -63 A2 2950  
15 A2 1427 -38 A2 1465  
16 A2 1105 49 A2 1056  
17 A2 1009 -2 A2 1011  
18 A2 842 -119 A2 961  
19 A2 308 -18 A2 326  
20 A2 205   A2    
21 B1 2940 -45 B1 2985 B1 and B2 switched
22 B1 2890 -60 B1 2950 B1 and B2 switched
23 B1 1447 -18 B1 1465 B1 and B2 switched
24 B1 1394 -36 B1 1430 B1 and B2 switched
25 B1 1099 -28 B1 1127 B1 and B2 switched
26 B1 998 22 B1 976 B1 and B2 switched
27 B1 779 -51 B1 830 B1 and B2 switched
28 B1 352 26 B1 326 B1 and B2 switched
29 B1 226   B1   B1 and B2 switched
30 B2 3036 -39 B2 3075 B1 and B2 switched
31 B2 2903 -47 B2 2950 B1 and B2 switched
32 B2 2826 -64 B2 2890 B1 and B2 switched
33 B2 1439 -26 B2 1465 B1 and B2 switched
34 B2 1337 -43 B2 1380 B1 and B2 switched
35 B2 1239 -71 B2 1310 B1 and B2 switched
36 B2 931 -39 B2 970 B1 and B2 switched
37 B2 890 48 B2 842 B1 and B2 switched
38 B2 739 -27 B2 766 B1 and B2 switched
39 B2 321 -71 B2 392 B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9535

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.