return to home page

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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

BLYP/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2995 22 A1 2973  
2 A1 2936 44 A1 2892  
3 A1 2925 59 A1 2866  
4 A1 2907 41 A1 2866  
5 A1 1476 -4 A1 1480  
6 A1 1459 -4 A1 1463  
7 A1 1447 -3 A1 1450  
8 A1 1372 -7 A1 1379  
9 A1 1327 -19 A1 1346  
10 A1 1120 -24 A1 1144  
11 A1 998 -38 A1 1036  
12 A1 842 -25 A1 867  
13 A1 382 -19 A1 401  
14 A1 172 -7 A1 179  
15 A2 2991 24 A2 2967  
16 A2 2940 32 A2 2908  
17 A2 1461 -1 A2 1462  
18 A2 1297 -49 A2 1346  
19 A2 1231 -38 A2 1269  
20 A2 971 -22 A2 993  
21 A2 749 -17 A2 766  
22 A2 236 26 A2 210  
23 A2 109 -22 A2 131  
24 B1 2993 28 B1 2965  
25 B1 2958 28 B1 2930  
26 B1 2923 -7 B1 2930  
27 B1 1460 -9 B1 1469  
28 B1 1290 -13 B1 1303  
29 B1 1170 -0 B1 1170  
30 B1 847 -11 B1 858  
31 B1 717 -10 B1 727  
32 B1 229 14 B1 215  
33 B1 111 23 B1 88  
34 B2 2995 30 B2 2965  
35 B2 2935 56 B2 2879  
36 B2 2917 51 B2 2866  
37 B2 1467 -9 B2 1476  
38 B2 1450 -6 B2 1456  
39 B2 1372 -17 B2 1389  
40 B2 1347 -32 B2 1379  
41 B2 1258 -11 B2 1269  
42 B2 1031 -42 B2 1073  
43 B2 1000 -24 B2 1024  
44 B2 888 -22 B2 910  
45 B2 384 -22 B2 406  
The calculated vibrational frequencies were scaled by 0.9961

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.