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

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

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3098 109 A1 2989  
2 A1 3013 72 A1 2941  
3 A1 2932 21 A1 2911  
4 A1 1611 -50 A1 1661  
5 A1 1505 35 A1 1470  
6 A1 1418 2 A1 1416  
7 A1 1386 20 A1 1366  
8 A1 1037 -27 A1 1064  
9 A1 759 -42 A1 801  
10 A1 331 -52 A1 383  
11 A2 3077 107 A2 2970  
12 A2 1499 40 A2 1459  
13 A2 999 -77 A2 1076  
14 A2 693   A2   assignment questionable (listed as 981)
15 A2 131 -62 A2 193  
16 B1 3078 133 B1 2945  
17 B1 1503 59 B1 1444  
18 B1 1071 -8 B1 1079  
19 B1 856 -34 B1 890  
20 B1 378 -51 B1 429  
21 B1 149 -47 B1 196  
22 B2 3148 62 B2 3086  
23 B2 3096 116 B2 2980  
24 B2 2932 39 B2 2893  
25 B2 1508 50 B2 1458  
26 B2 1408 27 B2 1381  
27 B2 1255 -27 B2 1282  
28 B2 945 -98 B2 1043  
29 B2 933 -41 B2 974  
30 B2 383 -47 B2 430  
The calculated vibrational frequencies were scaled by 0.8719

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.