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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

MP2=FULL/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3011 38 A1 2973  
2 A1 2921 29 A1 2892  
3 A1 2917 51 A1 2866  
4 A1 2899 33 A1 2866  
5 A1 1469 -11 A1 1480  
6 A1 1455 -8 A1 1463  
7 A1 1443 -7 A1 1450  
8 A1 1373 -6 A1 1379  
9 A1 1319 -27 A1 1346  
10 A1 1125 -19 A1 1144  
11 A1 1023 -13 A1 1036  
12 A1 847 -20 A1 867  
13 A1 382 -19 A1 401  
14 A1 170 -9 A1 179  
15 A2 3010 43 A2 2967  
16 A2 2960 52 A2 2908  
17 A2 1461 -1 A2 1462  
18 A2 1282 -64 A2 1346  
19 A2 1226 -43 A2 1269  
20 A2 955 -38 A2 993  
21 A2 734 -32 A2 766  
22 A2 250 40 A2 210  
23 A2 103 -28 A2 131  
24 B1 3010 45 B1 2965  
25 B1 2972 42 B1 2930  
26 B1 2942 12 B1 2930  
27 B1 1460 -9 B1 1469  
28 B1 1279 -24 B1 1303  
29 B1 1173 3 B1 1170  
30 B1 834 -24 B1 858  
31 B1 699 -28 B1 727  
32 B1 241 26 B1 215  
33 B1 111 23 B1 88  
34 B2 3011 46 B2 2965  
35 B2 2920 41 B2 2879  
36 B2 2912 46 B2 2866  
37 B2 1465 -11 B2 1476  
38 B2 1446 -10 B2 1456  
39 B2 1369 -20 B2 1389  
40 B2 1361 -18 B2 1379  
41 B2 1238 -31 B2 1269  
42 B2 1051 -22 B2 1073  
43 B2 1009 -15 B2 1024  
44 B2 901 -9 B2 910  
45 B2 379 -27 B2 406  
The calculated vibrational frequencies were scaled by 0.9344

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.