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

MP2=FULL/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' 3259 3089   29 A'   3060  
2 A' 3192 3026   -34 A'   3060  
3 A' 3180 3015   -0 A'   3015  
4 A' 3169 3004   6 A'   2998  
5 A' 3165 3000   2 A'   2998  
6 A' 3144 2980   42 A'   2938  
7 A' 3079 2918   -1 A'   2919  
8 A' 1698 1609   -47 A'   1656  
9 A' 1651 1565   -37 A'   1602  
10 A' 1591 1509   64 A'   1445  
11 A' 1533 1453   18 A'   1435  
12 A' 1493 1416   25 A'   1391  
13 A' 1460 1384   27 A'   1357  
14 A' 1383 1311   11 A'   1300  
15 A' 1344 1274   20 A'   1254  
16 A' 1216 1153   -16 A'   1169  
17 A' 1110 1052   27 A'   1025  
18 A' 972 922   -42 A'   964  
19 A' 882 836   -4 A'   840  
20 A' 634 601   -26 A'   627  
21 A' 404 383   -19 A'   402  
22 A' 233 221   77 A'   144  
23 A" 3131 2968   -7 A"   2975  
24 A" 1589 1506   35 A"   1471  
25 A" 1126 1067   58 A"   1009  
26 A" 1035 981   -16 A"   997  
27 A" 991 940   19 A"   921  
28 A" 942 893   -13 A"   906  
29 A" 803 761   -12 A"   773  
30 A" 636 603   -24 A"   627  
31 A" 352 333   -123 A"   456  
32 A" 116 110   -61 A"   171  
33 A" 97 92           
The calculated vibrational frequencies were scaled by 0.948

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.