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

B1B95/6-311G*

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 3117   57 A'   3060  
2 A' 3187 3055   -5 A'   3060  
3 A' 3177 3045   30 A'   3015  
4 A' 3159 3028   30 A'   2998  
5 A' 3159 3028   30 A'   2998  
6 A' 3146 3015   77 A'   2938  
7 A' 3051 2925   6 A'   2919  
8 A' 1751 1678   22 A'   1656  
9 A' 1689 1619   17 A'   1602  
10 A' 1510 1448   3 A'   1445  
11 A' 1483 1422   -13 A'   1435  
12 A' 1432 1372   -19 A'   1391  
13 A' 1403 1345   -12 A'   1357  
14 A' 1335 1280   -20 A'   1300  
15 A' 1300 1246   -8 A'   1254  
16 A' 1201 1151   -18 A'   1169  
17 A' 1074 1029   4 A'   1025  
18 A' 977 936   -28 A'   964  
19 A' 907 870   30 A'   840  
20 A' 618 593   -34 A'   627  
21 A' 389 373   -29 A'   402  
22 A' 224 214   70 A'   144  
23 A" 3099 2970   -5 A"   2975  
24 A" 1500 1438   -33 A"   1471  
25 A" 1063 1019   10 A"   1009  
26 A" 1041 998   1 A"   997  
27 A" 993 951   30 A"   921  
28 A" 929 890   -16 A"   906  
29 A" 807 774   1 A"   773  
30 A" 644 618   -9 A"   627  
31 A" 359 344   -112 A"   456  
32 A" 141 135   -36 A"   171  
33 A" 120 115           
The calculated vibrational frequencies were scaled by 0.9586

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.