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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

B1B95/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2994 21 A1 2973  
2 A1 2920 28 A1 2892  
3 A1 2914 48 A1 2866  
4 A1 2896 30 A1 2866  
5 A1 1448 -32 A1 1480  
6 A1 1433 -30 A1 1463  
7 A1 1422 -28 A1 1450  
8 A1 1351 -28 A1 1379  
9 A1 1304 -42 A1 1346  
10 A1 1117 -27 A1 1144  
11 A1 1022 -14 A1 1036  
12 A1 841 -26 A1 867  
13 A1 379 -22 A1 401  
14 A1 161 -18 A1 179  
15 A2 2987 20 A2 2967  
16 A2 2940 32 A2 2908  
17 A2 1434 -28 A2 1462  
18 A2 1274 -72 A2 1346  
19 A2 1210 -59 A2 1269  
20 A2 949 -44 A2 993  
21 A2 728 -38 A2 766  
22 A2 231 21 A2 210  
23 A2 105 -26 A2 131  
24 B1 2989 24 B1 2965  
25 B1 2955 25 B1 2930  
26 B1 2921 -9 B1 2930  
27 B1 1433 -36 B1 1469  
28 B1 1268 -35 B1 1303  
29 B1 1152 -18 B1 1170  
30 B1 826 -32 B1 858  
31 B1 700 -27 B1 727  
32 B1 225 10 B1 215  
33 B1 107 19 B1 88  
34 B2 2994 29 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 1347 -42 B2 1389  
40 B2 1344 -35 B2 1379  
41 B2 1227 -42 B2 1269  
42 B2 1048 -25 B2 1073  
43 B2 1003 -21 B2 1024  
44 B2 900 -10 B2 910  
45 B2 367 -39 B2 406  
The calculated vibrational frequencies were scaled by 0.9601

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.