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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

MP2=FULL/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3004 31 A1 2973  
2 A1 2917 25 A1 2892  
3 A1 2917 51 A1 2866  
4 A1 2898 32 A1 2866  
5 A1 1451 -29 A1 1480  
6 A1 1438 -25 A1 1463  
7 A1 1426 -24 A1 1450  
8 A1 1357 -22 A1 1379  
9 A1 1308 -38 A1 1346  
10 A1 1124 -20 A1 1144  
11 A1 1028 -8 A1 1036  
12 A1 847 -20 A1 867  
13 A1 383 -18 A1 401  
14 A1 167 -12 A1 179  
15 A2 3000 33 A2 2967  
16 A2 2956 48 A2 2908  
17 A2 1443 -19 A2 1462  
18 A2 1274 -72 A2 1346  
19 A2 1218 -51 A2 1269  
20 A2 949 -44 A2 993  
21 A2 737 -29 A2 766  
22 A2 243 33 A2 210  
23 A2 91 -40 A2 131  
24 B1 3001 36 B1 2965  
25 B1 2969 39 B1 2930  
26 B1 2937 7 B1 2930  
27 B1 1442 -27 B1 1469  
28 B1 1272 -31 B1 1303  
29 B1 1163 -7 B1 1170  
30 B1 833 -25 B1 858  
31 B1 704 -23 B1 727  
32 B1 232 17 B1 215  
33 B1 108 20 B1 88  
34 B2 3004 39 B2 2965  
35 B2 2916 37 B2 2879  
36 B2 2912 46 B2 2866  
37 B2 1447 -29 B2 1476  
38 B2 1429 -27 B2 1456  
39 B2 1354 -35 B2 1389  
40 B2 1350 -29 B2 1379  
41 B2 1226 -43 B2 1269  
42 B2 1057 -16 B2 1073  
43 B2 1009 -15 B2 1024  
44 B2 903 -7 B2 910  
45 B2 377 -29 B2 406  
The calculated vibrational frequencies were scaled by 0.9486

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.