return to home page

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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

B3LYP/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3004 31 A1 2973  
2 A1 2935 43 A1 2892  
3 A1 2932 66 A1 2866  
4 A1 2913 47 A1 2866  
5 A1 1447 -33 A1 1480  
6 A1 1428 -35 A1 1463  
7 A1 1422 -28 A1 1450  
8 A1 1353 -26 A1 1379  
9 A1 1314 -32 A1 1346  
10 A1 1121 -23 A1 1144  
11 A1 1020 -16 A1 1036  
12 A1 845 -22 A1 867  
13 A1 386 -15 A1 401  
14 A1 173 -6 A1 179  
15 A2 2997 30 A2 2967  
16 A2 2953 45 A2 2908  
17 A2 1430 -32 A2 1462  
18 A2 1279 -67 A2 1346  
19 A2 1217 -52 A2 1269  
20 A2 955 -38 A2 993  
21 A2 736 -30 A2 766  
22 A2 233 23 A2 210  
23 A2 103 -28 A2 131  
24 B1 2999 34 B1 2965  
25 B1 2968 38 B1 2930  
26 B1 2935 5 B1 2930  
27 B1 1429 -40 B1 1469  
28 B1 1275 -28 B1 1303  
29 B1 1159 -11 B1 1170  
30 B1 835 -23 B1 858  
31 B1 702 -25 B1 727  
32 B1 226 11 B1 215  
33 B1 109 21 B1 88  
34 B2 3004 39 B2 2965  
35 B2 2933 54 B2 2879  
36 B2 2924 58 B2 2866  
37 B2 1438 -38 B2 1476  
38 B2 1422 -34 B2 1456  
39 B2 1351 -38 B2 1389  
40 B2 1347 -32 B2 1379  
41 B2 1237 -32 B2 1269  
42 B2 1046 -27 B2 1073  
43 B2 1003 -21 B2 1024  
44 B2 899 -11 B2 910  
45 B2 385 -21 B2 406  
The calculated vibrational frequencies were scaled by 0.9704

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.