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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 3074   14 A'   3060  
2 A' 3246 3024   -36 A'   3060  
3 A' 3231 3010   -5 A'   3015  
4 A' 3217 2997   -1 A'   2998  
5 A' 3207 2987   -11 A'   2998  
6 A' 3196 2977   39 A'   2938  
7 A' 3116 2903   -16 A'   2919  
8 A' 1792 1670   14 A'   1656  
9 A' 1731 1613   11 A'   1602  
10 A' 1612 1502   57 A'   1445  
11 A' 1565 1458   23 A'   1435  
12 A' 1523 1419   28 A'   1391  
13 A' 1495 1393   36 A'   1357  
14 A' 1418 1321   21 A'   1300  
15 A' 1374 1280   26 A'   1254  
16 A' 1243 1158   -11 A'   1169  
17 A' 1133 1056   31 A'   1025  
18 A' 989 922   -42 A'   964  
19 A' 901 839   -1 A'   840  
20 A' 649 605   -22 A'   627  
21 A' 415 386   -16 A'   402  
22 A' 239 223   79 A'   144  
23 A" 3160 2944   -31 A"   2975  
24 A" 1607 1497   26 A"   1471  
25 A" 1151 1072   63 A"   1009  
26 A" 1077 1003   6 A"   997  
27 A" 1044 972   51 A"   921  
28 A" 1006 937   31 A"   906  
29 A" 835 778   5 A"   773  
30 A" 660 615   -12 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 0.9316

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.