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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

B1B95/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3099 126 A1 2973  
2 A1 2977 85 A1 2892  
3 A1 2966 100 A1 2866  
4 A1 2946 80 A1 2866  
5 A1 1501 21 A1 1480  
6 A1 1489 26 A1 1463  
7 A1 1471 21 A1 1450  
8 A1 1395 16 A1 1379  
9 A1 1325 -21 A1 1346  
10 A1 1112 -32 A1 1144  
11 A1 1016 -20 A1 1036  
12 A1 847 -20 A1 867  
13 A1 361 -40 A1 401  
14 A1 159 -20 A1 179  
15 A2 3100 133 A2 2967  
16 A2 3065 157 A2 2908  
17 A2 1489 27 A2 1462  
18 A2 1269 -77 A2 1346  
19 A2 1218 -51 A2 1269  
20 A2 956 -37 A2 993  
21 A2 729 -37 A2 766  
22 A2 206 -4 A2 210  
23 A2 99 -32 A2 131  
24 B1 3100 135 B1 2965  
25 B1 3075 145 B1 2930  
26 B1 3056 126 B1 2930  
27 B1 1489 20 B1 1469  
28 B1 1262 -41 B1 1303  
29 B1 1165 -5 B1 1170  
30 B1 831 -27 B1 858  
31 B1 689 -38 B1 727  
32 B1 204 -11 B1 215  
33 B1 95 7 B1 88  
34 B2 3099 134 B2 2965  
35 B2 2972 93 B2 2879  
36 B2 2946 80 B2 2866  
37 B2 1498 22 B2 1476  
38 B2 1477 21 B2 1456  
39 B2 1393 4 B2 1389  
40 B2 1375 -4 B2 1379  
41 B2 1237 -32 B2 1269  
42 B2 1037 -36 B2 1073  
43 B2 1011 -13 B2 1024  
44 B2 899 -11 B2 910  
45 B2 356 -50 B2 406  
The calculated vibrational frequencies were scaled by 0.883

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.