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

B3PW91/STO-3G

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' 3570 3160   100 A'   3060  
2 A' 3515 3111   51 A'   3060  
3 A' 3475 3075   60 A'   3015  
4 A' 3468 3069   71 A'   2998  
5 A' 3445 3049   51 A'   2998  
6 A' 3414 3021   83 A'   2938  
7 A' 3318 2937   18 A'   2919  
8 A' 1858 1645   -11 A'   1656  
9 A' 1812 1604   2 A'   1602  
10 A' 1677 1484   39 A'   1445  
11 A' 1592 1409   -26 A'   1435  
12 A' 1570 1390   -1 A'   1391  
13 A' 1505 1332   -25 A'   1357  
14 A' 1409 1247   -53 A'   1300  
15 A' 1365 1208   -46 A'   1254  
16 A' 1263 1118   -51 A'   1169  
17 A' 1134 1003   -22 A'   1025  
18 A' 1035 916   -48 A'   964  
19 A' 953 843   3 A'   840  
20 A' 643 569   -58 A'   627  
21 A' 399 353   -49 A'   402  
22 A' 222 196   52 A'   144  
23 A" 3462 3064   89 A"   2975  
24 A" 1671 1479   8 A"   1471  
25 A" 1152 1019   10 A"   1009  
26 A" 1120 992   -5 A"   997  
27 A" 1066 944   23 A"   921  
28 A" 983 870   -36 A"   906  
29 A" 842 745   -28 A"   773  
30 A" 675 597   -30 A"   627  
31 A" 370 327   -129 A"   456  
32 A" 136 120   -51 A"   171  
33 A" 112 99           
The calculated vibrational frequencies were scaled by 0.885

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.