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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

HF/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2941 -32 A1 2973  
2 A1 2878 -14 A1 2892  
3 A1 2869 3 A1 2866  
4 A1 2861 -5 A1 2866  
5 A1 1495 15 A1 1480  
6 A1 1482 19 A1 1463  
7 A1 1480 30 A1 1450  
8 A1 1408 29 A1 1379  
9 A1 1359 13 A1 1346  
10 A1 1143 -1 A1 1144  
11 A1 1014 -22 A1 1036  
12 A1 852 -15 A1 867  
13 A1 381 -20 A1 401  
14 A1 174 -5 A1 179  
15 A2 2942 -25 A2 2967  
16 A2 2902 -6 A2 2908  
17 A2 1482 20 A2 1462  
18 A2 1301 -45 A2 1346  
19 A2 1249 -20 A2 1269  
20 A2 978 -15 A2 993  
21 A2 757 -9 A2 766  
22 A2 230 20 A2 210  
23 A2 98 -33 A2 131  
24 B1 2947 -18 B1 2965  
25 B1 2920 -10 B1 2930  
26 B1 2890 -40 B1 2930  
27 B1 1481 12 B1 1469  
28 B1 1298 -5 B1 1303  
29 B1 1201 31 B1 1170  
30 B1 858 -0 B1 858  
31 B1 719 -8 B1 727  
32 B1 223 8 B1 215  
33 B1 105 17 B1 88  
34 B2 2941 -24 B2 2965  
35 B2 2872 -7 B2 2879  
36 B2 2863 -3 B2 2866  
37 B2 1488 12 B2 1476  
38 B2 1479 23 B2 1456  
39 B2 1408 19 B2 1389  
40 B2 1385 6 B2 1379  
41 B2 1291 22 B2 1269  
42 B2 1057 -16 B2 1073  
43 B2 1020 -4 B2 1024  
44 B2 895 -15 B2 910  
45 B2 385 -21 B2 406  
The calculated vibrational frequencies were scaled by 0.8999

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.