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