return to home page

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

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

B1B95/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3035 42 A1 2993  
2 A 2990 40 A1 2950  
3 A 2915 -67 A1 2982  
4 A 1495 25 A1 1470  
5 A 1459 -1 A1 1460  
6 A 1395 10 A1 1385  
7 A 1304 -31 A1 1335  
8 A 1042 0 A1 1042  
9 A 1021 14 A1 1007  
10 A 904 -24 A1 928  
11 A 652 -26 A1 678  
12 A 325 -31 A1 356  
13 A 3111 50 A2 3061  
14 A 2976 26 A2 2950  
15 A 1468 3 A2 1465  
16 A 1142 86 A2 1056  
17 A 1040 29 A2 1011  
18 A 872 -89 A2 961  
19 A 318 -8 A2 326  
20 A 205   A2    
21 A 3030 45 B1 2985 B1 and B2 switched
22 A 2979 29 B1 2950 B1 and B2 switched
23 A 1487 22 B1 1465 B1 and B2 switched
24 A 1436 6 B1 1430 B1 and B2 switched
25 A 1139 12 B1 1127 B1 and B2 switched
26 A 1051 75 B1 976 B1 and B2 switched
27 A 817 -13 B1 830 B1 and B2 switched
28 A 362 36 B1 326 B1 and B2 switched
29 A 227   B1   B1 and B2 switched
30 A 3126 51 B2 3075 B1 and B2 switched
31 A 2987 37 B2 2950 B1 and B2 switched
32 A 2911 21 B2 2890 B1 and B2 switched
33 A 1480 15 B2 1465 B1 and B2 switched
34 A 1381 1 B2 1380 B1 and B2 switched
35 A 1282 -28 B2 1310 B1 and B2 switched
36 A 958 -12 B2 970 B1 and B2 switched
37 A 918 76 B2 842 B1 and B2 switched
38 A 763 -3 B2 766 B1 and B2 switched
39 A 325 -67 B2 392 B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9549

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.