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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

mPW1PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3103 130 A1 2973  
2 A1 2981 89 A1 2892  
3 A1 2971 105 A1 2866  
4 A1 2950 84 A1 2866  
5 A1 1508 28 A1 1480  
6 A1 1495 32 A1 1463  
7 A1 1478 28 A1 1450  
8 A1 1402 23 A1 1379  
9 A1 1335 -11 A1 1346  
10 A1 1118 -26 A1 1144  
11 A1 1021 -15 A1 1036  
12 A1 852 -15 A1 867  
13 A1 365 -36 A1 401  
14 A1 163 -16 A1 179  
15 A2 3105 138 A2 2967  
16 A2 3070 162 A2 2908  
17 A2 1496 34 A2 1462  
18 A2 1277 -69 A2 1346  
19 A2 1226 -43 A2 1269  
20 A2 963 -30 A2 993  
21 A2 734 -32 A2 766  
22 A2 209 -1 A2 210  
23 A2 99 -32 A2 131  
24 B1 3105 140 B1 2965  
25 B1 3080 150 B1 2930  
26 B1 3062 132 B1 2930  
27 B1 1496 27 B1 1469  
28 B1 1272 -31 B1 1303  
29 B1 1171 1 B1 1170  
30 B1 837 -21 B1 858  
31 B1 692 -35 B1 727  
32 B1 206 -9 B1 215  
33 B1 98 10 B1 88  
34 B2 3103 138 B2 2965  
35 B2 2977 98 B2 2879  
36 B2 2950 84 B2 2866  
37 B2 1505 29 B2 1476  
38 B2 1483 27 B2 1456  
39 B2 1401 12 B2 1389  
40 B2 1384 5 B2 1379  
41 B2 1247 -22 B2 1269  
42 B2 1042 -31 B2 1073  
43 B2 1016 -8 B2 1024  
44 B2 903 -7 B2 910  
45 B2 363 -43 B2 406  
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.