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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

MP2/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2989 16 A1 2973  
2 A1 2892 -0 A1 2892  
3 A1 2885 19 A1 2866  
4 A1 2873 7 A1 2866  
5 A1 1504 24 A1 1480  
6 A1 1485 22 A1 1463  
7 A1 1475 25 A1 1450  
8 A1 1411 32 A1 1379  
9 A1 1361 15 A1 1346  
10 A1 1144 0 A1 1144  
11 A1 1024 -12 A1 1036  
12 A1 846 -21 A1 867  
13 A1 382 -19 A1 401  
14 A1 168 -11 A1 179  
15 A2 2986 19 A2 2967  
16 A2 2939 31 A2 2908  
17 A2 1490 28 A2 1462  
18 A2 1286 -60 A2 1346  
19 A2 1249 -20 A2 1269  
20 A2 966 -27 A2 993  
21 A2 750 -16 A2 766  
22 A2 227 17 A2 210  
23 A2 90 -41 A2 131  
24 B1 2989 24 B1 2965  
25 B1 2956 26 B1 2930  
26 B1 2921 -9 B1 2930  
27 B1 1489 20 B1 1469  
28 B1 1292 -11 B1 1303  
29 B1 1215 45 B1 1170  
30 B1 852 -6 B1 858  
31 B1 699 -28 B1 727  
32 B1 217 2 B1 215  
33 B1 105 17 B1 88  
34 B2 2989 24 B2 2965  
35 B2 2888 9 B2 2879  
36 B2 2882 16 B2 2866  
37 B2 1494 18 B2 1476  
38 B2 1476 20 B2 1456  
39 B2 1412 23 B2 1389  
40 B2 1376 -3 B2 1379  
41 B2 1283 14 B2 1269  
42 B2 1066 -7 B2 1073  
43 B2 1014 -10 B2 1024  
44 B2 899 -11 B2 910  
45 B2 378 -28 B2 406  
The calculated vibrational frequencies were scaled by 0.976

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.