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

B3LYP/CEP-121G

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1 3098 3019   30 A1   2989  
2 A1 3085 3006   65 A1   2941  
3 A1 2974 2898   -13 A1   2911  
4 A1 1690 1647   -14 A1   1661  
5 A1 1521 1482   12 A1   1470  
6 A1 1457 1420   4 A1   1416  
7 A1 1435 1398   32 A1   1366  
8 A1 1085 1057   -7 A1   1064  
9 A1 800 779   -22 A1   801  
10 A1 372 363   -20 A1   383  
11 A2 3031 2953   -17 A2   2970  
12 A2 1496 1458   -1 A2   1459  
13 A2 1030 1003   -73 A2   1076  
14 A2 703 685    A2     assignment questionable (listed as 981)
15 A2 158 154   -39 A2   193  
16 B1 3035 2958   13 B1   2945  
17 B1 1512 1473   29 B1   1444  
18 B1 1116 1087   8 B1   1079  
19 B1 948 923   33 B1   890  
20 B1 432 421   -8 B1   429  
21 B1 199 194   -2 B1   196  
22 B2 3194 3113   27 B2   3086  
23 B2 3082 3003   23 B2   2980  
24 B2 2968 2892   -1 B2   2893  
25 B2 1507 1468   10 B2   1458  
26 B2 1429 1392   11 B2   1381  
27 B2 1302 1269   -13 B2   1282  
28 B2 989 963   -80 B2   1043  
29 B2 968 943   -31 B2   974  
30 B2 431 420   -10 B2   430  
The calculated vibrational frequencies were scaled by 0.9745

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.