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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

B1B95/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2991 18 A1 2973  
2 A1 2920 28 A1 2892  
3 A1 2915 49 A1 2866  
4 A1 2897 31 A1 2866  
5 A1 1448 -32 A1 1480  
6 A1 1432 -31 A1 1463  
7 A1 1421 -29 A1 1450  
8 A1 1351 -28 A1 1379  
9 A1 1307 -39 A1 1346  
10 A1 1120 -24 A1 1144  
11 A1 1021 -15 A1 1036  
12 A1 841 -26 A1 867  
13 A1 379 -22 A1 401  
14 A1 160 -19 A1 179  
15 A2 2985 18 A2 2967  
16 A2 2938 30 A2 2908  
17 A2 1433 -29 A2 1462  
18 A2 1274 -72 A2 1346  
19 A2 1211 -58 A2 1269  
20 A2 948 -45 A2 993  
21 A2 727 -39 A2 766  
22 A2 231 21 A2 210  
23 A2 108 -23 A2 131  
24 B1 2986 21 B1 2965  
25 B1 2954 24 B1 2930  
26 B1 2919 -11 B1 2930  
27 B1 1432 -37 B1 1469  
28 B1 1267 -36 B1 1303  
29 B1 1155 -15 B1 1170  
30 B1 824 -34 B1 858  
31 B1 698 -29 B1 727  
32 B1 226 11 B1 215  
33 B1 107 19 B1 88  
34 B2 2991 26 B2 2965  
35 B2 2919 40 B2 2879  
36 B2 2909 43 B2 2866  
37 B2 1441 -35 B2 1476  
38 B2 1424 -32 B2 1456  
39 B2 1348 -41 B2 1389  
40 B2 1344 -35 B2 1379  
41 B2 1230 -39 B2 1269  
42 B2 1048 -25 B2 1073  
43 B2 1003 -21 B2 1024  
44 B2 899 -11 B2 910  
45 B2 365 -41 B2 406  
The calculated vibrational frequencies were scaled by 0.9571

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.