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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3121 148 A1 2973  
2 A1 2995 103 A1 2892  
3 A1 2982 116 A1 2866  
4 A1 2967 101 A1 2866  
5 A1 1519 39 A1 1480  
6 A1 1505 42 A1 1463  
7 A1 1485 35 A1 1450  
8 A1 1404 25 A1 1379  
9 A1 1334 -12 A1 1346  
10 A1 1119 -25 A1 1144  
11 A1 1019 -17 A1 1036  
12 A1 853 -14 A1 867  
13 A1 367 -34 A1 401  
14 A1 164 -15 A1 179  
15 A2 3122 155 A2 2967  
16 A2 3083 175 A2 2908  
17 A2 1507 45 A2 1462  
18 A2 1283 -63 A2 1346  
19 A2 1232 -37 A2 1269  
20 A2 968 -25 A2 993  
21 A2 740 -26 A2 766  
22 A2 210 0 A2 210  
23 A2 102 -29 A2 131  
24 B1 3122 157 B1 2965  
25 B1 3094 164 B1 2930  
26 B1 3073 143 B1 2930  
27 B1 1506 37 B1 1469  
28 B1 1278 -25 B1 1303  
29 B1 1175 5 B1 1170  
30 B1 843 -15 B1 858  
31 B1 700 -27 B1 727  
32 B1 208 -7 B1 215  
33 B1 98 10 B1 88  
34 B2 3121 156 B2 2965  
35 B2 2990 111 B2 2879  
36 B2 2967 101 B2 2866  
37 B2 1515 39 B2 1476  
38 B2 1491 35 B2 1456  
39 B2 1402 13 B2 1389  
40 B2 1376 -3 B2 1379  
41 B2 1250 -19 B2 1269  
42 B2 1041 -32 B2 1073  
43 B2 1015 -9 B2 1024  
44 B2 903 -7 B2 910  
45 B2 365 -41 B2 406  
The calculated vibrational frequencies were scaled by 0.9136

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.