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Compare vibrational frequencies in CCCBDB for C5H8 (1,2-Butadiene, 3-methyl-)

G4

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 3130 3130   143 A1   2987  
2 A1 3117 3117   176 A1   2941  
3 A1 3020 3020   104 A1   2916  
4 A1 2078 2078   82 A1   1996  
5 A1 1517 1517   47 A1   1470  
6 A1 1475 1475   37 A1   1438  
7 A1 1413 1413   44 A1   1369  
8 A1 1321 1321   35 A1   1286  
9 A1 1028 1028   55 A1   973  
10 A1 736 736   10 A1   726  
11 A1 337 337   -12 A1   349  
12 A2 3065 3065   124 A2   2941  
13 A2 1474 1474   4 A2   1470  
14 A2 1004 1004   19 A2   985  
15 A2 617 617   0 A2   617  
16 A2 172 172           
17 B1 3185 3185   134 B1   3051  
18 B1 3067 3067   126 B1   2941  
19 B1 1490 1490   20 B1   1470  
20 B1 1099 1099   31 B1   1068  
21 B1 1027 1027   23 B1   1004  
22 B1 467 467   24 B1   443  
23 B1 268 268   81 B1   187  
24 B1 187 187           
25 B2 3129 3129   188 B2   2941  
26 B2 3015 3015   99 B2   2916  
27 B2 1483 1483   13 B2   1470  
28 B2 1396 1396   27 B2   1369  
29 B2 1207 1207   16 B2   1191  
30 B2 967 967   -1 B2   968  
31 B2 875 875   27 B2   848  
32 B2 608 608   54 B2   554  
33 B2 186 186   -1 B2   187  
The calculated vibrational frequencies were scaled by 1

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.