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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

mPW1PW91/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2993 20 A1 2973  
2 A1 2922 30 A1 2892  
3 A1 2916 50 A1 2866  
4 A1 2898 32 A1 2866  
5 A1 1452 -28 A1 1480  
6 A1 1436 -27 A1 1463  
7 A1 1426 -24 A1 1450  
8 A1 1357 -22 A1 1379  
9 A1 1316 -30 A1 1346  
10 A1 1125 -19 A1 1144  
11 A1 1023 -13 A1 1036  
12 A1 845 -22 A1 867  
13 A1 384 -17 A1 401  
14 A1 167 -12 A1 179  
15 A2 2986 19 A2 2967  
16 A2 2938 30 A2 2908  
17 A2 1438 -24 A2 1462  
18 A2 1282 -64 A2 1346  
19 A2 1218 -51 A2 1269  
20 A2 955 -38 A2 993  
21 A2 734 -32 A2 766  
22 A2 234 24 A2 210  
23 A2 109 -22 A2 131  
24 B1 2987 22 B1 2965  
25 B1 2954 24 B1 2930  
26 B1 2920 -10 B1 2930  
27 B1 1437 -32 B1 1469  
28 B1 1276 -27 B1 1303  
29 B1 1161 -9 B1 1170  
30 B1 832 -26 B1 858  
31 B1 703 -24 B1 727  
32 B1 228 13 B1 215  
33 B1 111 23 B1 88  
34 B2 2992 27 B2 2965  
35 B2 2920 41 B2 2879  
36 B2 2909 43 B2 2866  
37 B2 1444 -32 B2 1476  
38 B2 1428 -28 B2 1456  
39 B2 1354 -35 B2 1389  
40 B2 1351 -28 B2 1379  
41 B2 1240 -29 B2 1269  
42 B2 1050 -23 B2 1073  
43 B2 1007 -17 B2 1024  
44 B2 902 -8 B2 910  
45 B2 376 -30 B2 406  
The calculated vibrational frequencies were scaled by 0.9592

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.