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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

LSDA/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3105 132 A1 2973  
2 A1 2981 89 A1 2892  
3 A1 2968 102 A1 2866  
4 A1 2952 86 A1 2866  
5 A1 1489 9 A1 1480  
6 A1 1476 13 A1 1463  
7 A1 1456 6 A1 1450  
8 A1 1375 -4 A1 1379  
9 A1 1310 -36 A1 1346  
10 A1 1114 -30 A1 1144  
11 A1 1027 -9 A1 1036  
12 A1 849 -18 A1 867  
13 A1 367 -34 A1 401  
14 A1 160 -19 A1 179  
15 A2 3105 138 A2 2967  
16 A2 3068 160 A2 2908  
17 A2 1475 13 A2 1462  
18 A2 1257 -89 A2 1346  
19 A2 1210 -59 A2 1269  
20 A2 952 -41 A2 993  
21 A2 730 -36 A2 766  
22 A2 212 2 A2 210  
23 A2 105 -26 A2 131  
24 B1 3105 140 B1 2965  
25 B1 3078 148 B1 2930  
26 B1 3057 127 B1 2930  
27 B1 1475 6 B1 1469  
28 B1 1253 -50 B1 1303  
29 B1 1160 -10 B1 1170  
30 B1 829 -29 B1 858  
31 B1 696 -31 B1 727  
32 B1 211 -4 B1 215  
33 B1 99 11 B1 88  
34 B2 3105 140 B2 2965  
35 B2 2976 97 B2 2879  
36 B2 2952 86 B2 2866  
37 B2 1486 10 B2 1476  
38 B2 1462 6 B2 1456  
39 B2 1374 -15 B2 1389  
40 B2 1354 -25 B2 1379  
41 B2 1226 -43 B2 1269  
42 B2 1044 -29 B2 1073  
43 B2 1014 -10 B2 1024  
44 B2 905 -5 B2 910  
45 B2 359 -47 B2 406  
The calculated vibrational frequencies were scaled by 0.8955

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.