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

Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

MP2=FULL/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3015 42 A1 2973  
2 A1 2924 32 A1 2892  
3 A1 2920 54 A1 2866  
4 A1 2901 35 A1 2866  
5 A1 1461 -19 A1 1480  
6 A1 1449 -14 A1 1463  
7 A1 1438 -12 A1 1450  
8 A1 1370 -9 A1 1379  
9 A1 1317 -29 A1 1346  
10 A1 1125 -19 A1 1144  
11 A1 1024 -12 A1 1036  
12 A1 847 -20 A1 867  
13 A1 384 -17 A1 401  
14 A1 170 -9 A1 179  
15 A2 3012 45 A2 2967  
16 A2 2964 56 A2 2908  
17 A2 1453 -9 A2 1462  
18 A2 1273 -73 A2 1346  
19 A2 1221 -48 A2 1269  
20 A2 952 -41 A2 993  
21 A2 737 -29 A2 766  
22 A2 246 36 A2 210  
23 A2 99 -32 A2 131  
24 B1 3013 48 B1 2965  
25 B1 2976 46 B1 2930  
26 B1 2945 15 B1 2930  
27 B1 1452 -17 B1 1469  
28 B1 1272 -31 B1 1303  
29 B1 1169 -1 B1 1170  
30 B1 834 -24 B1 858  
31 B1 701 -26 B1 727  
32 B1 235 20 B1 215  
33 B1 110 22 B1 88  
34 B2 3014 49 B2 2965  
35 B2 2923 44 B2 2879  
36 B2 2915 49 B2 2866  
37 B2 1456 -20 B2 1476  
38 B2 1441 -15 B2 1456  
39 B2 1366 -23 B2 1389  
40 B2 1357 -22 B2 1379  
41 B2 1237 -32 B2 1269  
42 B2 1054 -19 B2 1073  
43 B2 1009 -15 B2 1024  
44 B2 901 -9 B2 910  
45 B2 380 -26 B2 406  
The calculated vibrational frequencies were scaled by 0.9392

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.