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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

MP2=FULL/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3007 34 A1 2973  
2 A1 2923 31 A1 2892  
3 A1 2917 51 A1 2866  
4 A1 2899 33 A1 2866  
5 A1 1486 6 A1 1480  
6 A1 1471 8 A1 1463  
7 A1 1462 12 A1 1450  
8 A1 1389 10 A1 1379  
9 A1 1331 -15 A1 1346  
10 A1 1135 -9 A1 1144  
11 A1 1033 -3 A1 1036  
12 A1 856 -11 A1 867  
13 A1 387 -14 A1 401  
14 A1 173 -6 A1 179  
15 A2 3005 38 A2 2967  
16 A2 2956 48 A2 2908  
17 A2 1475 13 A2 1462  
18 A2 1293 -53 A2 1346  
19 A2 1238 -31 A2 1269  
20 A2 967 -26 A2 993  
21 A2 744 -22 A2 766  
22 A2 251 41 A2 210  
23 A2 105 -26 A2 131  
24 B1 3006 41 B1 2965  
25 B1 2968 38 B1 2930  
26 B1 2938 8 B1 2930  
27 B1 1475 6 B1 1469  
28 B1 1290 -13 B1 1303  
29 B1 1186 16 B1 1170  
30 B1 845 -13 B1 858  
31 B1 708 -19 B1 727  
32 B1 242 27 B1 215  
33 B1 112 24 B1 88  
34 B2 3007 42 B2 2965  
35 B2 2922 43 B2 2879  
36 B2 2911 45 B2 2866  
37 B2 1480 4 B2 1476  
38 B2 1464 8 B2 1456  
39 B2 1386 -3 B2 1389  
40 B2 1374 -5 B2 1379  
41 B2 1251 -18 B2 1269  
42 B2 1061 -12 B2 1073  
43 B2 1019 -5 B2 1024  
44 B2 910 -0 B2 910  
45 B2 385 -21 B2 406  
The calculated vibrational frequencies were scaled by 0.9422

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.