return to home page

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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

B1B95/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3010 37 A1 2973  
2 A1 2928 36 A1 2892  
3 A1 2927 61 A1 2866  
4 A1 2909 43 A1 2866  
5 A1 1426 -54 A1 1480  
6 A1 1409 -54 A1 1463  
7 A1 1402 -48 A1 1450  
8 A1 1336 -43 A1 1379  
9 A1 1291 -55 A1 1346  
10 A1 1116 -28 A1 1144  
11 A1 1032 -4 A1 1036  
12 A1 840 -27 A1 867  
13 A1 381 -20 A1 401  
14 A1 164 -15 A1 179  
15 A2 3001 34 A2 2967  
16 A2 2957 49 A2 2908  
17 A2 1411 -51 A2 1462  
18 A2 1262 -84 A2 1346  
19 A2 1199 -70 A2 1269  
20 A2 940 -53 A2 993  
21 A2 721 -45 A2 766  
22 A2 229 19 A2 210  
23 A2 103 -28 A2 131  
24 B1 3002 37 B1 2965  
25 B1 2971 41 B1 2930  
26 B1 2937 7 B1 2930  
27 B1 1410 -59 B1 1469  
28 B1 1255 -48 B1 1303  
29 B1 1142 -28 B1 1170  
30 B1 817 -41 B1 858  
31 B1 691 -36 B1 727  
32 B1 225 10 B1 215  
33 B1 104 16 B1 88  
34 B2 3009 44 B2 2965  
35 B2 2927 48 B2 2879  
36 B2 2921 55 B2 2866  
37 B2 1418 -58 B2 1476  
38 B2 1403 -53 B2 1456  
39 B2 1342 -47 B2 1389  
40 B2 1328 -51 B2 1379  
41 B2 1212 -57 B2 1269  
42 B2 1055 -18 B2 1073  
43 B2 1003 -21 B2 1024  
44 B2 900 -10 B2 910  
45 B2 369 -37 B2 406  
The calculated vibrational frequencies were scaled by 0.9579

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.