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

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

LSDA/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3106 113 A1 2993  
2 A1 3032 82 A1 2950  
3 A1 2945 -37 A1 2982  
4 A1 1485 15 A1 1470  
5 A1 1438 -22 A1 1460  
6 A1 1375 -10 A1 1385  
7 A1 1318 -17 A1 1335  
8 A1 1084 42 A1 1042  
9 A1 1010 3 A1 1007  
10 A1 926 -2 A1 928  
11 A1 673 -5 A1 678  
12 A1 306 -50 A1 356  
13 A2 3162 101 A2 3061  
14 A2 3091 141 A2 2950  
15 A2 1460 -5 A2 1465  
16 A2 1124 68 A2 1056  
17 A2 1003 -8 A2 1011  
18 A2 844 -117 A2 961  
19 A2 293 -33 A2 326  
20 A2 171   A2    
21 B1 3091 106 B1 2985 B1 and B2 switched
22 B1 3025 75 B1 2950 B1 and B2 switched
23 B1 1467 2 B1 1465 B1 and B2 switched
24 B1 1393 -37 B1 1430 B1 and B2 switched
25 B1 1121 -6 B1 1127 B1 and B2 switched
26 B1 1052 76 B1 976 B1 and B2 switched
27 B1 854 24 B1 830 B1 and B2 switched
28 B1 355 29 B1 326 B1 and B2 switched
29 B1 186   B1   B1 and B2 switched
30 B2 3167 92 B2 3075 B1 and B2 switched
31 B2 3104 154 B2 2950 B1 and B2 switched
32 B2 2945 55 B2 2890 B1 and B2 switched
33 B2 1471 6 B2 1465 B1 and B2 switched
34 B2 1367 -13 B2 1380 B1 and B2 switched
35 B2 1274 -36 B2 1310 B1 and B2 switched
36 B2 928 -42 B2 970 B1 and B2 switched
37 B2 904 62 B2 842 B1 and B2 switched
38 B2 743 -23 B2 766 B1 and B2 switched
39 B2 315 -77 B2 392 B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.8955

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.