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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

HF/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2937 -36 A1 2973  
2 A1 2869 -23 A1 2892  
3 A1 2859 -7 A1 2866  
4 A1 2851 -15 A1 2866  
5 A1 1510 30 A1 1480  
6 A1 1493 30 A1 1463  
7 A1 1491 41 A1 1450  
8 A1 1416 37 A1 1379  
9 A1 1366 20 A1 1346  
10 A1 1149 5 A1 1144  
11 A1 1021 -15 A1 1036  
12 A1 856 -11 A1 867  
13 A1 383 -18 A1 401  
14 A1 173 -6 A1 179  
15 A2 2936 -31 A2 2967  
16 A2 2893 -15 A2 2908  
17 A2 1493 31 A2 1462  
18 A2 1310 -36 A2 1346  
19 A2 1257 -12 A2 1269  
20 A2 982 -11 A2 993  
21 A2 760 -6 A2 766  
22 A2 230 20 A2 210  
23 A2 95 -36 A2 131  
24 B1 2942 -23 B1 2965  
25 B1 2912 -18 B1 2930  
26 B1 2880 -50 B1 2930  
27 B1 1493 24 B1 1469  
28 B1 1307 4 B1 1303  
29 B1 1209 39 B1 1170  
30 B1 862 4 B1 858  
31 B1 721 -6 B1 727  
32 B1 222 7 B1 215  
33 B1 104 16 B1 88  
34 B2 2936 -29 B2 2965  
35 B2 2862 -17 B2 2879  
36 B2 2852 -14 B2 2866  
37 B2 1501 25 B2 1476  
38 B2 1490 34 B2 1456  
39 B2 1415 26 B2 1389  
40 B2 1397 18 B2 1379  
41 B2 1294 25 B2 1269  
42 B2 1062 -11 B2 1073  
43 B2 1025 1 B2 1024  
44 B2 901 -9 B2 910  
45 B2 386 -20 B2 406  
The calculated vibrational frequencies were scaled by 0.9125

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.