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

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

HF/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2985 -4 A1 2989  
2 A1 2964 23 A1 2941  
3 A1 2864 -47 A1 2911  
4 A1 1665 4 A1 1661  
5 A1 1495 25 A1 1470  
6 A1 1441 25 A1 1416  
7 A1 1417 51 A1 1366  
8 A1 1078 14 A1 1064  
9 A1 779 -22 A1 801  
10 A1 367 -16 A1 383  
11 A2 2920 -50 A2 2970  
12 A2 1472 13 A2 1459  
13 A2 1022 -54 A2 1076  
14 A2 697   A2   assignment questionable (listed as 981)
15 A2 148 -45 A2 193  
16 B1 2926 -19 B1 2945  
17 B1 1487 43 B1 1444  
18 B1 1117 38 B1 1079  
19 B1 972 82 B1 890  
20 B1 433 4 B1 429  
21 B1 191 -5 B1 196  
22 B2 3072 -14 B2 3086  
23 B2 2961 -19 B2 2980  
24 B2 2858 -35 B2 2893  
25 B2 1484 26 B2 1458  
26 B2 1420 39 B2 1381  
27 B2 1290 8 B2 1282  
28 B2 977 -66 B2 1043  
29 B2 958 -16 B2 974  
30 B2 426 -4 B2 430  
The calculated vibrational frequencies were scaled by 0.9125

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.