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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

HF/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2937 -36 A1 2973  
2 A1 2878 -14 A1 2892  
3 A1 2874 8 A1 2866  
4 A1 2860 -6 A1 2866  
5 A1 1466 -14 A1 1480  
6 A1 1450 -13 A1 1463  
7 A1 1446 -4 A1 1450  
8 A1 1387 8 A1 1379  
9 A1 1342 -4 A1 1346  
10 A1 1136 -8 A1 1144  
11 A1 1014 -22 A1 1036  
12 A1 849 -18 A1 867  
13 A1 384 -17 A1 401  
14 A1 175 -4 A1 179  
15 A2 2933 -34 A2 2967  
16 A2 2892 -16 A2 2908  
17 A2 1451 -11 A2 1462  
18 A2 1299 -47 A2 1346  
19 A2 1238 -31 A2 1269  
20 A2 960 -33 A2 993  
21 A2 738 -28 A2 766  
22 A2 245 35 A2 210  
23 A2 101 -30 A2 131  
24 B1 2937 -28 B1 2965  
25 B1 2909 -21 B1 2930  
26 B1 2878 -52 B1 2930  
27 B1 1450 -19 B1 1469  
28 B1 1294 -9 B1 1303  
29 B1 1183 13 B1 1170  
30 B1 839 -19 B1 858  
31 B1 703 -24 B1 727  
32 B1 236 21 B1 215  
33 B1 109 21 B1 88  
34 B2 2937 -28 B2 2965  
35 B2 2875 -4 B2 2879  
36 B2 2866 -0 B2 2866  
37 B2 1459 -17 B2 1476  
38 B2 1444 -12 B2 1456  
39 B2 1397 8 B2 1389  
40 B2 1378 -1 B2 1379  
41 B2 1260 -9 B2 1269  
42 B2 1043 -30 B2 1073  
43 B2 1011 -13 B2 1024  
44 B2 896 -14 B2 910  
45 B2 386 -20 B2 406  
The calculated vibrational frequencies were scaled by 0.9106

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.