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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

B3PW91/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2999 26 A1 2973  
2 A1 2920 28 A1 2892  
3 A1 2913 47 A1 2866  
4 A1 2897 31 A1 2866  
5 A1 1457 -23 A1 1480  
6 A1 1442 -21 A1 1463  
7 A1 1433 -17 A1 1450  
8 A1 1363 -16 A1 1379  
9 A1 1314 -32 A1 1346  
10 A1 1120 -24 A1 1144  
11 A1 1019 -17 A1 1036  
12 A1 844 -23 A1 867  
13 A1 382 -19 A1 401  
14 A1 168 -11 A1 179  
15 A2 2993 26 A2 2967  
16 A2 2943 35 A2 2908  
17 A2 1445 -17 A2 1462  
18 A2 1281 -65 A2 1346  
19 A2 1217 -52 A2 1269  
20 A2 954 -39 A2 993  
21 A2 734 -32 A2 766  
22 A2 239 29 A2 210  
23 A2 109 -22 A2 131  
24 B1 2994 29 B1 2965  
25 B1 2958 28 B1 2930  
26 B1 2926 -4 B1 2930  
27 B1 1444 -25 B1 1469  
28 B1 1275 -28 B1 1303  
29 B1 1158 -12 B1 1170  
30 B1 832 -26 B1 858  
31 B1 703 -24 B1 727  
32 B1 231 16 B1 215  
33 B1 112 24 B1 88  
34 B2 2999 34 B2 2965  
35 B2 2919 40 B2 2879  
36 B2 2907 41 B2 2866  
37 B2 1451 -25 B2 1476  
38 B2 1434 -22 B2 1456  
39 B2 1359 -30 B2 1389  
40 B2 1355 -24 B2 1379  
41 B2 1236 -33 B2 1269  
42 B2 1044 -29 B2 1073  
43 B2 1004 -20 B2 1024  
44 B2 899 -11 B2 910  
45 B2 377 -29 B2 406  
The calculated vibrational frequencies were scaled by 0.9584

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.