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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

B1B95/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3001 28 A1 2973  
2 A1 2920 28 A1 2892  
3 A1 2914 48 A1 2866  
4 A1 2897 31 A1 2866  
5 A1 1451 -29 A1 1480  
6 A1 1436 -27 A1 1463  
7 A1 1426 -24 A1 1450  
8 A1 1356 -23 A1 1379  
9 A1 1304 -42 A1 1346  
10 A1 1116 -28 A1 1144  
11 A1 1021 -15 A1 1036  
12 A1 840 -27 A1 867  
13 A1 378 -23 A1 401  
14 A1 162 -17 A1 179  
15 A2 2994 27 A2 2967  
16 A2 2945 37 A2 2908  
17 A2 1438 -24 A2 1462  
18 A2 1271 -75 A2 1346  
19 A2 1209 -60 A2 1269  
20 A2 947 -46 A2 993  
21 A2 727 -39 A2 766  
22 A2 236 26 A2 210  
23 A2 108 -23 A2 131  
24 B1 2995 30 B1 2965  
25 B1 2959 29 B1 2930  
26 B1 2927 -3 B1 2930  
27 B1 1437 -32 B1 1469  
28 B1 1265 -38 B1 1303  
29 B1 1152 -18 B1 1170  
30 B1 824 -34 B1 858  
31 B1 699 -28 B1 727  
32 B1 230 15 B1 215  
33 B1 108 20 B1 88  
34 B2 3001 36 B2 2965  
35 B2 2919 40 B2 2879  
36 B2 2908 42 B2 2866  
37 B2 1445 -31 B2 1476  
38 B2 1427 -29 B2 1456  
39 B2 1353 -36 B2 1389  
40 B2 1348 -31 B2 1379  
41 B2 1224 -45 B2 1269  
42 B2 1045 -28 B2 1073  
43 B2 1002 -22 B2 1024  
44 B2 899 -11 B2 910  
45 B2 368 -38 B2 406  
The calculated vibrational frequencies were scaled by 0.9548

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.