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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

B3LYP/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2994 21 A1 2973  
2 A1 2930 38 A1 2892  
3 A1 2927 61 A1 2866  
4 A1 2912 46 A1 2866  
5 A1 1459 -21 A1 1480  
6 A1 1445 -18 A1 1463  
7 A1 1433 -17 A1 1450  
8 A1 1364 -15 A1 1379  
9 A1 1306 -40 A1 1346  
10 A1 1112 -32 A1 1144  
11 A1 1004 -32 A1 1036  
12 A1 834 -33 A1 867  
13 A1 375 -26 A1 401  
14 A1 166 -13 A1 179  
15 A2 2995 28 A2 2967  
16 A2 2953 45 A2 2908  
17 A2 1447 -15 A2 1462  
18 A2 1280 -66 A2 1346  
19 A2 1212 -57 A2 1269  
20 A2 948 -45 A2 993  
21 A2 718 -48 A2 766  
22 A2 230 20 A2 210  
23 A2 105 -26 A2 131  
24 B1 2999 34 B1 2965  
25 B1 2970 40 B1 2930  
26 B1 2932 2 B1 2930  
27 B1 1447 -22 B1 1469  
28 B1 1270 -33 B1 1303  
29 B1 1131 -39 B1 1170  
30 B1 814 -44 B1 858  
31 B1 685 -42 B1 727  
32 B1 223 8 B1 215  
33 B1 110 22 B1 88  
34 B2 2993 28 B2 2965  
35 B2 2928 49 B2 2879  
36 B2 2920 54 B2 2866  
37 B2 1455 -21 B2 1476  
38 B2 1436 -20 B2 1456  
39 B2 1361 -28 B2 1389  
40 B2 1354 -25 B2 1379  
41 B2 1228 -41 B2 1269  
42 B2 1031 -42 B2 1073  
43 B2 994 -30 B2 1024  
44 B2 887 -23 B2 910  
45 B2 372 -34 B2 406  
The calculated vibrational frequencies were scaled by 0.9657

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.