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

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

mPW1PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3106 113 A1 2993  
2 A 3029 79 A1 2950  
3 A 2946 -36 A1 2982  
4 A 1504 34 A1 1470  
5 A 1464 4 A1 1460  
6 A 1402 17 A1 1385  
7 A 1328 -7 A1 1335  
8 A 1104 62 A1 1042  
9 A 1026 19 A1 1007  
10 A 931 3 A1 928  
11 A 669 -9 A1 678  
12 A 313 -43 A1 356  
13 A 3156 95 A2 3061  
14 A 3092 142 A2 2950  
15 A 1483 18 A2 1465  
16 A 1141 85 A2 1056  
17 A 1017 6 A2 1011  
18 A 860 -101 A2 961  
19 A 298 -28 A2 326  
20 A 166   A2    
21 A 3092 107 B1 2985 B1 and B2 switched
22 A 3021 71 B1 2950 B1 and B2 switched
23 A 1491 26 B1 1465 B1 and B2 switched
24 A 1420 -10 B1 1430 B1 and B2 switched
25 A 1137 10 B1 1127 B1 and B2 switched
26 A 1073 97 B1 976 B1 and B2 switched
27 A 864 34 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 3161 86 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 1492 27 B2 1465 B1 and B2 switched
34 A 1394 14 B2 1380 B1 and B2 switched
35 A 1278 -32 B2 1310 B1 and B2 switched
36 A 940 -30 B2 970 B1 and B2 switched
37 A 909 67 B2 842 B1 and B2 switched
38 A 751 -15 B2 766 B1 and B2 switched
39 A 323 -69 B2 392 B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.8789

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.