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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

B1B95/6-31+G**

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 2915 49 A1 2866  
4 A1 2898 32 A1 2866  
5 A1 1444 -36 A1 1480  
6 A1 1430 -33 A1 1463  
7 A1 1420 -30 A1 1450  
8 A1 1350 -29 A1 1379  
9 A1 1300 -46 A1 1346  
10 A1 1113 -31 A1 1144  
11 A1 1019 -17 A1 1036  
12 A1 839 -28 A1 867  
13 A1 379 -22 A1 401  
14 A1 163 -16 A1 179  
15 A2 2993 26 A2 2967  
16 A2 2946 38 A2 2908  
17 A2 1432 -30 A2 1462  
18 A2 1268 -78 A2 1346  
19 A2 1205 -64 A2 1269  
20 A2 945 -48 A2 993  
21 A2 727 -39 A2 766  
22 A2 233 23 A2 210  
23 A2 104 -27 A2 131  
24 B1 2994 29 B1 2965  
25 B1 2960 30 B1 2930  
26 B1 2927 -3 B1 2930  
27 B1 1431 -38 B1 1469  
28 B1 1262 -41 B1 1303  
29 B1 1148 -22 B1 1170  
30 B1 824 -34 B1 858  
31 B1 697 -30 B1 727  
32 B1 226 11 B1 215  
33 B1 108 20 B1 88  
34 B2 2998 33 B2 2965  
35 B2 2919 40 B2 2879  
36 B2 2910 44 B2 2866  
37 B2 1438 -38 B2 1476  
38 B2 1422 -34 B2 1456  
39 B2 1346 -43 B2 1389  
40 B2 1342 -37 B2 1379  
41 B2 1222 -47 B2 1269  
42 B2 1045 -28 B2 1073  
43 B2 1000 -24 B2 1024  
44 B2 897 -13 B2 910  
45 B2 369 -37 B2 406  
The calculated vibrational frequencies were scaled by 0.9566

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.