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

B3PW91/6-31G(2df,p)

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' 3245 3120   60 A'   3060  
2 A' 3173 3050   -10 A'   3060  
3 A' 3165 3043   28 A'   3015  
4 A' 3153 3031   33 A'   2998  
5 A' 3147 3025   27 A'   2998  
6 A' 3135 3014   76 A'   2938  
7 A' 3031 2914   -5 A'   2919  
8 A' 1729 1662   6 A'   1656  
9 A' 1672 1608   6 A'   1602  
10 A' 1483 1426   -19 A'   1445  
11 A' 1464 1408   -27 A'   1435  
12 A' 1408 1354   -37 A'   1391  
13 A' 1387 1334   -23 A'   1357  
14 A' 1314 1263   -37 A'   1300  
15 A' 1287 1238   -16 A'   1254  
16 A' 1186 1141   -28 A'   1169  
17 A' 1056 1015   -10 A'   1025  
18 A' 968 930   -34 A'   964  
19 A' 897 862   22 A'   840  
20 A' 613 589   -38 A'   627  
21 A' 383 368   -34 A'   402  
22 A' 213 205   61 A'   144  
23 A" 3084 2965   -10 A"   2975  
24 A" 1472 1415   -56 A"   1471  
25 A" 1052 1011   2 A"   1009  
26 A" 1047 1007   10 A"   997  
27 A" 997 959   38 A"   921  
28 A" 931 895   -11 A"   906  
29 A" 811 780   7 A"   773  
30 A" 648 623   -4 A"   627  
31 A" 361 347   -109 A"   456  
32 A" 148 142   -29 A"   171  
33 A" 124 120           
The calculated vibrational frequencies were scaled by 0.9614

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.