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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

HF/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2942 -31 A1 2973  
2 A1 2878 -14 A1 2892  
3 A1 2869 3 A1 2866  
4 A1 2862 -4 A1 2866  
5 A1 1496 16 A1 1480  
6 A1 1483 20 A1 1463  
7 A1 1481 31 A1 1450  
8 A1 1409 30 A1 1379  
9 A1 1360 14 A1 1346  
10 A1 1144 0 A1 1144  
11 A1 1015 -21 A1 1036  
12 A1 853 -14 A1 867  
13 A1 381 -20 A1 401  
14 A1 174 -5 A1 179  
15 A2 2942 -25 A2 2967  
16 A2 2902 -6 A2 2908  
17 A2 1483 21 A2 1462  
18 A2 1302 -44 A2 1346  
19 A2 1250 -19 A2 1269  
20 A2 979 -14 A2 993  
21 A2 757 -9 A2 766  
22 A2 231 21 A2 210  
23 A2 99 -32 A2 131  
24 B1 2947 -18 B1 2965  
25 B1 2920 -10 B1 2930  
26 B1 2890 -40 B1 2930  
27 B1 1483 14 B1 1469  
28 B1 1299 -4 B1 1303  
29 B1 1202 32 B1 1170  
30 B1 859 1 B1 858  
31 B1 719 -8 B1 727  
32 B1 223 8 B1 215  
33 B1 105 17 B1 88  
34 B2 2941 -24 B2 2965  
35 B2 2872 -7 B2 2879  
36 B2 2864 -2 B2 2866  
37 B2 1489 13 B2 1476  
38 B2 1480 24 B2 1456  
39 B2 1409 20 B2 1389  
40 B2 1385 6 B2 1379  
41 B2 1291 22 B2 1269  
42 B2 1058 -15 B2 1073  
43 B2 1020 -4 B2 1024  
44 B2 896 -14 B2 910  
45 B2 385 -21 B2 406  
The calculated vibrational frequencies were scaled by 0.9004

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.