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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

HSEh1PBE/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2991 18 A1 2973  
2 A1 2913 21 A1 2892  
3 A1 2905 39 A1 2866  
4 A1 2887 21 A1 2866  
5 A1 1465 -15 A1 1480  
6 A1 1450 -13 A1 1463  
7 A1 1439 -11 A1 1450  
8 A1 1370 -9 A1 1379  
9 A1 1318 -28 A1 1346  
10 A1 1124 -20 A1 1144  
11 A1 1026 -10 A1 1036  
12 A1 846 -21 A1 867  
13 A1 383 -18 A1 401  
14 A1 168 -11 A1 179  
15 A2 2984 17 A2 2967  
16 A2 2934 26 A2 2908  
17 A2 1452 -10 A2 1462  
18 A2 1283 -63 A2 1346  
19 A2 1220 -49 A2 1269  
20 A2 955 -38 A2 993  
21 A2 734 -32 A2 766  
22 A2 240 30 A2 210  
23 A2 109 -22 A2 131  
24 B1 2985 20 B1 2965  
25 B1 2949 19 B1 2930  
26 B1 2915 -15 B1 2930  
27 B1 1451 -18 B1 1469  
28 B1 1278 -25 B1 1303  
29 B1 1162 -8 B1 1170  
30 B1 833 -25 B1 858  
31 B1 704 -23 B1 727  
32 B1 232 17 B1 215  
33 B1 113 25 B1 88  
34 B2 2990 25 B2 2965  
35 B2 2912 33 B2 2879  
36 B2 2899 33 B2 2866  
37 B2 1459 -17 B2 1476  
38 B2 1440 -16 B2 1456  
39 B2 1366 -23 B2 1389  
40 B2 1361 -18 B2 1379  
41 B2 1238 -31 B2 1269  
42 B2 1050 -23 B2 1073  
43 B2 1009 -15 B2 1024  
44 B2 903 -7 B2 910  
45 B2 377 -29 B2 406  
The calculated vibrational frequencies were scaled by 0.951

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.