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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

HF/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2923 -50 A1 2973  
2 A1 2871 -21 A1 2892  
3 A1 2867 1 A1 2866  
4 A1 2853 -13 A1 2866  
5 A1 1487 7 A1 1480  
6 A1 1473 10 A1 1463  
7 A1 1465 15 A1 1450  
8 A1 1404 25 A1 1379  
9 A1 1353 7 A1 1346  
10 A1 1138 -6 A1 1144  
11 A1 1002 -34 A1 1036  
12 A1 848 -19 A1 867  
13 A1 382 -19 A1 401  
14 A1 174 -5 A1 179  
15 A2 2920 -47 A2 2967  
16 A2 2878 -30 A2 2908  
17 A2 1477 15 A2 1462  
18 A2 1314 -32 A2 1346  
19 A2 1248 -21 A2 1269  
20 A2 970 -23 A2 993  
21 A2 741 -25 A2 766  
22 A2 243 33 A2 210  
23 A2 101 -30 A2 131  
24 B1 2925 -40 B1 2965  
25 B1 2896 -34 B1 2930  
26 B1 2865 -65 B1 2930  
27 B1 1476 7 B1 1469  
28 B1 1306 3 B1 1303  
29 B1 1190 20 B1 1170  
30 B1 844 -14 B1 858  
31 B1 704 -23 B1 727  
32 B1 234 19 B1 215  
33 B1 111 23 B1 88  
34 B2 2922 -43 B2 2965  
35 B2 2868 -11 B2 2879  
36 B2 2858 -8 B2 2866  
37 B2 1481 5 B2 1476  
38 B2 1465 9 B2 1456  
39 B2 1405 16 B2 1389  
40 B2 1397 18 B2 1379  
41 B2 1274 5 B2 1269  
42 B2 1037 -36 B2 1073  
43 B2 1010 -14 B2 1024  
44 B2 891 -19 B2 910  
45 B2 385 -21 B2 406  
The calculated vibrational frequencies were scaled by 0.9044

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.