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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

MP2/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3015 42 A1 2973  
2 A1 2931 39 A1 2892  
3 A1 2923 57 A1 2866  
4 A1 2916 50 A1 2866  
5 A1 1457 -23 A1 1480  
6 A1 1445 -18 A1 1463  
7 A1 1439 -11 A1 1450  
8 A1 1373 -6 A1 1379  
9 A1 1319 -27 A1 1346  
10 A1 1128 -16 A1 1144  
11 A1 1028 -8 A1 1036  
12 A1 848 -19 A1 867  
13 A1 381 -20 A1 401  
14 A1 166 -13 A1 179  
15 A2 3017 50 A2 2967  
16 A2 2983 75 A2 2908  
17 A2 1452 -10 A2 1462  
18 A2 1292 -54 A2 1346  
19 A2 1224 -45 A2 1269  
20 A2 965 -28 A2 993  
21 A2 731 -35 A2 766  
22 A2 237 27 A2 210  
23 A2 105 -26 A2 131  
24 B1 3019 54 B1 2965  
25 B1 2994 64 B1 2930  
26 B1 2964 34 B1 2930  
27 B1 1451 -18 B1 1469  
28 B1 1284 -19 B1 1303  
29 B1 1159 -11 B1 1170  
30 B1 833 -25 B1 858  
31 B1 695 -32 B1 727  
32 B1 228 13 B1 215  
33 B1 111 23 B1 88  
34 B2 3014 49 B2 2965  
35 B2 2928 49 B2 2879  
36 B2 2922 56 B2 2866  
37 B2 1454 -22 B2 1476  
38 B2 1439 -17 B2 1456  
39 B2 1375 -14 B2 1389  
40 B2 1364 -15 B2 1379  
41 B2 1232 -37 B2 1269  
42 B2 1057 -16 B2 1073  
43 B2 1009 -15 B2 1024  
44 B2 900 -10 B2 910  
45 B2 375 -31 B2 406  
The calculated vibrational frequencies were scaled by 0.9494

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.