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

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

B3PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3103 110 A1 2993  
2 A 3027 77 A1 2950  
3 A 2944 -38 A1 2982  
4 A 1504 34 A1 1470  
5 A 1463 3 A1 1460  
6 A 1402 17 A1 1385  
7 A 1325 -10 A1 1335  
8 A 1100 58 A1 1042  
9 A 1025 18 A1 1007  
10 A 928 0 A1 928  
11 A 666 -12 A1 678  
12 A 314 -42 A1 356  
13 A 3155 94 A2 3061  
14 A 3089 139 A2 2950  
15 A 1485 20 A2 1465  
16 A 1140 84 A2 1056  
17 A 1016 5 A2 1011  
18 A 860 -101 A2 961  
19 A 298 -28 A2 326  
20 A 166   A2    
21 A 3090 105 B1 2985 B1 and B2 switched
22 A 3019 69 B1 2950 B1 and B2 switched
23 A 1492 27 B1 1465 B1 and B2 switched
24 A 1421 -9 B1 1430 B1 and B2 switched
25 A 1134 7 B1 1127 B1 and B2 switched
26 A 1070 94 B1 976 B1 and B2 switched
27 A 859 29 B1 830 B1 and B2 switched
28 A 363 37 B1 326 B1 and B2 switched
29 A 185   B1   B1 and B2 switched
30 A 3160 85 B2 3075 B1 and B2 switched
31 A 3102 152 B2 2950 B1 and B2 switched
32 A 2943 53 B2 2890 B1 and B2 switched
33 A 1493 28 B2 1465 B1 and B2 switched
34 A 1393 13 B2 1380 B1 and B2 switched
35 A 1275 -35 B2 1310 B1 and B2 switched
36 A 940 -30 B2 970 B1 and B2 switched
37 A 907 65 B2 842 B1 and B2 switched
38 A 751 -15 B2 766 B1 and B2 switched
39 A 324 -68 B2 392 B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.885

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.