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

wB97X-D/cc-pVDZ

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 3171 3021   32 A1   2989  
2 A1 3149 3000   59 A1   2941  
3 A1 3046 2902   -9 A1   2911  
4 A1 1756 1673   12 A1   1661  
5 A1 1508 1437   -33 A1   1470  
6 A1 1453 1384   -32 A1   1416  
7 A1 1421 1354   -12 A1   1366  
8 A1 1087 1035   -29 A1   1064  
9 A1 829 790   -11 A1   801  
10 A1 388 370   -13 A1   383  
11 A2 3106 2959   -11 A2   2970  
12 A2 1483 1412   -47 A2   1459  
13 A2 1025 976   -100 A2   1076  
14 A2 709 675    A2     assignment questionable (listed as 981)
15 A2 137 130   -63 A2   193  
16 B1 3108 2961   16 B1   2945  
17 B1 1503 1431   -13 B1   1444  
18 B1 1113 1060   -19 B1   1079  
19 B1 933 888   -2 B1   890  
20 B1 448 427   -2 B1   429  
21 B1 192 183   -13 B1   196  
22 B2 3258 3104   18 B2   3086  
23 B2 3147 2998   18 B2   2980  
24 B2 3042 2898   5 B2   2893  
25 B2 1484 1414   -44 B2   1458  
26 B2 1426 1359   -22 B2   1381  
27 B2 1310 1248   -34 B2   1282  
28 B2 994 947   -96 B2   1043  
29 B2 967 921   -53 B2   974  
30 B2 446 425   -5 B2   430  
The calculated vibrational frequencies were scaled by 0.9526

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.