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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

mPW1PW91/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2990 17 A1 2973  
2 A1 2912 20 A1 2892  
3 A1 2906 40 A1 2866  
4 A1 2889 23 A1 2866  
5 A1 1445 -35 A1 1480  
6 A1 1432 -31 A1 1463  
7 A1 1423 -27 A1 1450  
8 A1 1355 -24 A1 1379  
9 A1 1306 -40 A1 1346  
10 A1 1116 -28 A1 1144  
11 A1 1019 -17 A1 1036  
12 A1 841 -26 A1 867  
13 A1 382 -19 A1 401  
14 A1 169 -10 A1 179  
15 A2 2984 17 A2 2967  
16 A2 2937 29 A2 2908  
17 A2 1435 -27 A2 1462  
18 A2 1273 -73 A2 1346  
19 A2 1209 -60 A2 1269  
20 A2 949 -44 A2 993  
21 A2 731 -35 A2 766  
22 A2 237 27 A2 210  
23 A2 107 -24 A2 131  
24 B1 2985 20 B1 2965  
25 B1 2951 21 B1 2930  
26 B1 2919 -11 B1 2930  
27 B1 1434 -35 B1 1469  
28 B1 1268 -35 B1 1303  
29 B1 1151 -19 B1 1170  
30 B1 829 -29 B1 858  
31 B1 700 -27 B1 727  
32 B1 229 14 B1 215  
33 B1 112 24 B1 88  
34 B2 2990 25 B2 2965  
35 B2 2911 32 B2 2879  
36 B2 2900 34 B2 2866  
37 B2 1439 -37 B2 1476  
38 B2 1424 -32 B2 1456  
39 B2 1350 -39 B2 1389  
40 B2 1347 -32 B2 1379  
41 B2 1229 -40 B2 1269  
42 B2 1045 -28 B2 1073  
43 B2 1001 -23 B2 1024  
44 B2 897 -13 B2 910  
45 B2 377 -29 B2 406  
The calculated vibrational frequencies were scaled by 0.9518

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.