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

CID/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' 3299 3070   10 A'   3060  
2 A' 3246 3020   -40 A'   3060  
3 A' 3231 3006   -9 A'   3015  
4 A' 3217 2993   -5 A'   2998  
5 A' 3207 2984   -14 A'   2998  
6 A' 3196 2974   36 A'   2938  
7 A' 3116 2899   -20 A'   2919  
8 A' 1792 1668   12 A'   1656  
9 A' 1731 1611   9 A'   1602  
10 A' 1612 1500   55 A'   1445  
11 A' 1565 1456   21 A'   1435  
12 A' 1523 1417   26 A'   1391  
13 A' 1495 1391   34 A'   1357  
14 A' 1418 1319   19 A'   1300  
15 A' 1374 1279   25 A'   1254  
16 A' 1243 1157   -12 A'   1169  
17 A' 1133 1054   29 A'   1025  
18 A' 989 921   -43 A'   964  
19 A' 901 838   -2 A'   840  
20 A' 649 604   -23 A'   627  
21 A' 415 386   -16 A'   402  
22 A' 239 222   78 A'   144  
23 A" 3160 2940   -35 A"   2975  
24 A" 1607 1495   24 A"   1471  
25 A" 1151 1071   62 A"   1009  
26 A" 1077 1002   5 A"   997  
27 A" 1044 971   50 A"   921  
28 A" 1006 936   30 A"   906  
29 A" 835 777   4 A"   773  
30 A" 660 614   -13 A"   627  
31 A" 369 343   -113 A"   456  
32 A" 118 110   -61 A"   171  
33 A" 99 92           
The calculated vibrational frequencies were scaled by 0.9305

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.