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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

mPW1PW91/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2987 14 A1 2973  
2 A1 2911 19 A1 2892  
3 A1 2903 37 A1 2866  
4 A1 2886 20 A1 2866  
5 A1 1466 -14 A1 1480  
6 A1 1451 -12 A1 1463  
7 A1 1441 -9 A1 1450  
8 A1 1371 -8 A1 1379  
9 A1 1319 -27 A1 1346  
10 A1 1122 -22 A1 1144  
11 A1 1021 -15 A1 1036  
12 A1 845 -22 A1 867  
13 A1 381 -20 A1 401  
14 A1 168 -11 A1 179  
15 A2 2981 14 A2 2967  
16 A2 2932 24 A2 2908  
17 A2 1454 -8 A2 1462  
18 A2 1283 -63 A2 1346  
19 A2 1220 -49 A2 1269  
20 A2 955 -38 A2 993  
21 A2 734 -32 A2 766  
22 A2 239 29 A2 210  
23 A2 109 -22 A2 131  
24 B1 2982 17 B1 2965  
25 B1 2947 17 B1 2930  
26 B1 2914 -16 B1 2930  
27 B1 1453 -16 B1 1469  
28 B1 1278 -25 B1 1303  
29 B1 1162 -8 B1 1170  
30 B1 833 -25 B1 858  
31 B1 702 -25 B1 727  
32 B1 231 16 B1 215  
33 B1 112 24 B1 88  
34 B2 2987 22 B2 2965  
35 B2 2910 31 B2 2879  
36 B2 2897 31 B2 2866  
37 B2 1460 -16 B2 1476  
38 B2 1442 -14 B2 1456  
39 B2 1367 -22 B2 1389  
40 B2 1361 -18 B2 1379  
41 B2 1239 -30 B2 1269  
42 B2 1047 -26 B2 1073  
43 B2 1007 -17 B2 1024  
44 B2 901 -9 B2 910  
45 B2 375 -31 B2 406  
The calculated vibrational frequencies were scaled by 0.9483

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.