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

MP2/CEP-121G

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' 3194 3117   57 A'   3060  
2 A' 3121 3046   -14 A'   3060  
3 A' 3110 3035   20 A'   3015  
4 A' 3085 3011   13 A'   2998  
5 A' 3082 3008   10 A'   2998  
6 A' 3074 3000   62 A'   2938  
7 A' 2964 2893   -26 A'   2919  
8 A' 1663 1623   -33 A'   1656  
9 A' 1598 1560   -42 A'   1602  
10 A' 1526 1490   45 A'   1445  
11 A' 1480 1445   10 A'   1435  
12 A' 1457 1422   31 A'   1391  
13 A' 1397 1363   6 A'   1357  
14 A' 1331 1299   -1 A'   1300  
15 A' 1300 1268   14 A'   1254  
16 A' 1193 1165   -4 A'   1169  
17 A' 1068 1043   18 A'   1025  
18 A' 963 940   -24 A'   964  
19 A' 877 856   16 A'   840  
20 A' 607 593   -34 A'   627  
21 A' 381 372   -30 A'   402  
22 A' 217 212   68 A'   144  
23 A" 3048 2974   -1 A"   2975  
24 A" 1498 1462   -9 A"   1471  
25 A" 1073 1047   38 A"   1009  
26 A" 949 926   -71 A"   997  
27 A" 867 846   -75 A"   921  
28 A" 791 772   -134 A"   906  
29 A" 689 673   -100 A"   773  
30 A" 553 540   -87 A"   627  
31 A" 295 288   -168 A"   456  
32 A" 81 80   -91 A"   171  
33 A" 43 42           
The calculated vibrational frequencies were scaled by 0.976

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.