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

Compare vibrational frequencies in CCCBDB for CH2C(CH3)CH3 (1-Propene, 2-methyl-)

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3021 32 A1 2989  
2 A1 3010 69 A1 2941  
3 A1 2897 -14 A1 2911  
4 A1 1621 -40 A1 1661  
5 A1 1490 20 A1 1470  
6 A1 1429 13 A1 1416  
7 A1 1409 43 A1 1366  
8 A1 1066 2 A1 1064  
9 A1 769 -32 A1 801  
10 A1 363 -20 A1 383  
11 A2 2976 6 A2 2970  
12 A2 1459 -0 A2 1459  
13 A2 1011 -65 A2 1076  
14 A2 676   A2   assignment questionable (listed as 981)
15 A2 134 -59 A2 193  
16 B1 2979 34 B1 2945  
17 B1 1471 27 B1 1444  
18 B1 1097 18 B1 1079  
19 B1 841 -49 B1 890  
20 B1 413 -16 B1 429  
21 B1 190 -6 B1 196  
22 B2 3124 38 B2 3086  
23 B2 3007 27 B2 2980  
24 B2 2894 1 B2 2893  
25 B2 1477 19 B2 1458  
26 B2 1401 20 B2 1381  
27 B2 1268 -14 B2 1282  
28 B2 962 -81 B2 1043  
29 B2 952 -22 B2 974  
30 B2 416 -14 B2 430  
The calculated vibrational frequencies were scaled by 0.9631

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.