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

MP4/6-31G*

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' 3251 3104   44 A'   3060  
2 A' 3180 3037   -23 A'   3060  
3 A' 3166 3023   8 A'   3015  
4 A' 3160 3017   19 A'   2998  
5 A' 3152 3010   12 A'   2998  
6 A' 3138 2996   58 A'   2938  
7 A' 3051 2913   -6 A'   2919  
8 A' 1727 1649   -7 A'   1656  
9 A' 1659 1584   -18 A'   1602  
10 A' 1538 1468   23 A'   1445  
11 A' 1498 1430   -5 A'   1435  
12 A' 1459 1393   2 A'   1391  
13 A' 1414 1350   -7 A'   1357  
14 A' 1341 1280   -20 A'   1300  
15 A' 1310 1251   -3 A'   1254  
16 A' 1209 1155   -14 A'   1169  
17 A' 1082 1033   8 A'   1025  
18 A' 982 938   -26 A'   964  
19 A' 905 864   24 A'   840  
20 A' 616 588   -39 A'   627  
21 A' 389 371   -31 A'   402  
22 A' 226 216   72 A'   144  
23 A" 3111 2970   -5 A"   2975  
24 A" 1527 1458   -13 A"   1471  
25 A" 1081 1032   23 A"   1009  
26 A" 1008 963   -34 A"   997  
27 A" 955 911   -10 A"   921  
28 A" 891 850   -56 A"   906  
29 A" 786 750   -23 A"   773  
30 A" 626 598   -29 A"   627  
31 A" 345 329   -127 A"   456  
32 A" 119 113   -58 A"   171  
33 A" 106 101           
The calculated vibrational frequencies were scaled by 0.9548

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.