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

mPW1PW91/cc-pVDZ

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' 3270 3134   74 A'   3060  
2 A' 3195 3062   2 A'   3060  
3 A' 3188 3055   40 A'   3015  
4 A' 3172 3040   42 A'   2998  
5 A' 3168 3036   38 A'   2998  
6 A' 3159 3028   90 A'   2938  
7 A' 3051 2924   5 A'   2919  
8 A' 1750 1677   21 A'   1656  
9 A' 1688 1617   15 A'   1602  
10 A' 1472 1411   -34 A'   1445  
11 A' 1453 1393   -42 A'   1435  
12 A' 1403 1344   -47 A'   1391  
13 A' 1379 1321   -36 A'   1357  
14 A' 1309 1254   -46 A'   1300  
15 A' 1282 1229   -25 A'   1254  
16 A' 1192 1143   -26 A'   1169  
17 A' 1058 1014   -11 A'   1025  
18 A' 973 933   -31 A'   964  
19 A' 907 869   29 A'   840  
20 A' 617 591   -36 A'   627  
21 A' 386 370   -32 A'   402  
22 A' 213 204   60 A'   144  
23 A" 3112 2982   7 A"   2975  
24 A" 1456 1395   -76 A"   1471  
25 A" 1048 1005   -4 A"   1009  
26 A" 1044 1001   4 A"   997  
27 A" 996 954   33 A"   921  
28 A" 931 892   -14 A"   906  
29 A" 810 776   3 A"   773  
30 A" 647 620   -7 A"   627  
31 A" 362 347   -109 A"   456  
32 A" 151 145   -26 A"   171  
33 A" 122 117           
The calculated vibrational frequencies were scaled by 0.9583

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.