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

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

MP2/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3018 29 A1 2989  
2 A1 3012 71 A1 2941  
3 A1 2910 -1 A1 2911  
4 A1 1634 -27 A1 1661  
5 A1 1443 -27 A1 1470  
6 A1 1383 -33 A1 1416  
7 A1 1350 -16 A1 1366  
8 A1 1035 -29 A1 1064  
9 A1 789 -12 A1 801  
10 A1 354 -29 A1 383  
11 A2 2975 5 A2 2970  
12 A2 1414 -45 A2 1459  
13 A2 975 -101 A2 1076  
14 A2 671   A2   assignment questionable (listed as 981)
15 A2 146 -47 A2 193  
16 B1 2977 32 B1 2945  
17 B1 1431 -13 B1 1444  
18 B1 1056 -23 B1 1079  
19 B1 828 -62 B1 890  
20 B1 396 -33 B1 429  
21 B1 194 -2 B1 196  
22 B2 3109 23 B2 3086  
23 B2 3011 31 B2 2980  
24 B2 2906 13 B2 2893  
25 B2 1431 -27 B2 1458  
26 B2 1355 -26 B2 1381  
27 B2 1247 -35 B2 1282  
28 B2 943 -100 B2 1043  
29 B2 925 -49 B2 974  
30 B2 409 -21 B2 430  
The calculated vibrational frequencies were scaled by 0.9502

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.