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

HF/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' 3396 3076   16 A'   3060  
2 A' 3355 3038   -22 A'   3060  
3 A' 3333 3018   3 A'   3015  
4 A' 3315 3002   4 A'   2998  
5 A' 3306 2994   -4 A'   2998  
6 A' 3286 2976   38 A'   2938  
7 A' 3190 2889   -30 A'   2919  
8 A' 1881 1704   48 A'   1656  
9 A' 1813 1642   40 A'   1602  
10 A' 1663 1506   61 A'   1445  
11 A' 1626 1473   38 A'   1435  
12 A' 1584 1434   43 A'   1391  
13 A' 1555 1408   51 A'   1357  
14 A' 1478 1338   38 A'   1300  
15 A' 1430 1295   41 A'   1254  
16 A' 1296 1174   5 A'   1169  
17 A' 1181 1069   44 A'   1025  
18 A' 1024 927   -37 A'   964  
19 A' 929 841   1 A'   840  
20 A' 676 613   -14 A'   627  
21 A' 434 393   -9 A'   402  
22 A' 248 225   81 A'   144  
23 A" 3227 2922   -53 A"   2975  
24 A" 1661 1504   33 A"   1471  
25 A" 1211 1096   87 A"   1009  
26 A" 1171 1060   63 A"   997  
27 A" 1150 1042   121 A"   921  
28 A" 1102 998   92 A"   906  
29 A" 902 817   44 A"   773  
30 A" 713 646   19 A"   627  
31 A" 399 361   -95 A"   456  
32 A" 129 117   -54 A"   171  
33 A" 109 99           
The calculated vibrational frequencies were scaled by 0.9056

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.