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Compare vibrational frequencies in CCCBDB for C5H8 (1,3-Pentadiene, (Z)-)

B3PW91/3-21G

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 A' 3249 3123   63 A'   3060  
2 A' 3185 3061   1 A'   3060  
3 A' 3173 3050   35 A'   3015  
4 A' 3160 3037   39 A'   2998  
5 A' 3154 3031   33 A'   2998  
6 A' 3141 3019   81 A'   2938  
7 A' 3042 2924   5 A'   2919  
8 A' 1721 1654   -2 A'   1656  
9 A' 1675 1610   8 A'   1602  
10 A' 1547 1487   42 A'   1445  
11 A' 1511 1452   17 A'   1435  
12 A' 1459 1402   11 A'   1391  
13 A' 1442 1386   29 A'   1357  
14 A' 1366 1313   13 A'   1300  
15 A' 1329 1278   24 A'   1254  
16 A' 1211 1164   -5 A'   1169  
17 A' 1094 1052   27 A'   1025  
18 A' 980 942   -22 A'   964  
19 A' 898 863   23 A'   840  
20 A' 635 610   -17 A'   627  
21 A' 403 387   -15 A'   402  
22 A' 228 219   75 A'   144  
23 A" 3088 2969   -6 A"   2975  
24 A" 1544 1484   13 A"   1471  
25 A" 1094 1051   42 A"   1009  
26 A" 1054 1013   16 A"   997  
27 A" 1013 973   52 A"   921  
28 A" 956 919   13 A"   906  
29 A" 814 783   10 A"   773  
30 A" 650 625   -2 A"   627  
31 A" 357 343   -113 A"   456  
32 A" 145 139   -32 A"   171  
33 A" 116 111           
The calculated vibrational frequencies were scaled by 0.9612

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.