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

B3LYP/SDD

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' 3263 3137   77 A'   3060  
2 A' 3185 3061   1 A'   3060  
3 A' 3176 3053   38 A'   3015  
4 A' 3156 3033   35 A'   2998  
5 A' 3152 3030   32 A'   2998  
6 A' 3140 3018   80 A'   2938  
7 A' 3030 2912   -7 A'   2919  
8 A' 1715 1649   -7 A'   1656  
9 A' 1654 1590   -12 A'   1602  
10 A' 1515 1456   11 A'   1445  
11 A' 1485 1428   -7 A'   1435  
12 A' 1443 1388   -3 A'   1391  
13 A' 1409 1355   -2 A'   1357  
14 A' 1331 1280   -20 A'   1300  
15 A' 1308 1257   3 A'   1254  
16 A' 1202 1155   -14 A'   1169  
17 A' 1077 1035   10 A'   1025  
18 A' 978 940   -24 A'   964  
19 A' 898 864   24 A'   840  
20 A' 621 597   -30 A'   627  
21 A' 391 376   -26 A'   402  
22 A' 220 211   67 A'   144  
23 A" 3092 2973   -2 A"   2975  
24 A" 1512 1453   -18 A"   1471  
25 A" 1079 1037   28 A"   1009  
26 A" 1052 1011   14 A"   997  
27 A" 1019 979   58 A"   921  
28 A" 983 945   39 A"   906  
29 A" 822 791   18 A"   773  
30 A" 654 629   2 A"   627  
31 A" 367 352   -104 A"   456  
32 A" 143 138   -33 A"   171  
33 A" 115 111           
The calculated vibrational frequencies were scaled by 0.9613

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.