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

B3PW91/6-31G*

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' 3257 3116   56 A'   3060  
2 A' 3185 3047   -13 A'   3060  
3 A' 3177 3039   24 A'   3015  
4 A' 3168 3031   33 A'   2998  
5 A' 3158 3022   24 A'   2998  
6 A' 3146 3010   72 A'   2938  
7 A' 3044 2912   -7 A'   2919  
8 A' 1743 1667   11 A'   1656  
9 A' 1687 1613   11 A'   1602  
10 A' 1514 1449   4 A'   1445  
11 A' 1488 1423   -12 A'   1435  
12 A' 1438 1376   -15 A'   1391  
13 A' 1408 1347   -10 A'   1357  
14 A' 1331 1273   -27 A'   1300  
15 A' 1302 1246   -8 A'   1254  
16 A' 1201 1149   -20 A'   1169  
17 A' 1071 1025   -0 A'   1025  
18 A' 977 935   -29 A'   964  
19 A' 905 866   26 A'   840  
20 A' 617 590   -37 A'   627  
21 A' 387 370   -32 A'   402  
22 A' 217 207   63 A'   144  
23 A" 3095 2961   -14 A"   2975  
24 A" 1505 1439   -32 A"   1471  
25 A" 1066 1019   10 A"   1009  
26 A" 1044 999   2 A"   997  
27 A" 993 950   29 A"   921  
28 A" 925 885   -21 A"   906  
29 A" 807 773   -0 A"   773  
30 A" 644 617   -10 A"   627  
31 A" 358 343   -113 A"   456  
32 A" 148 142   -29 A"   171  
33 A" 123 117           
The calculated vibrational frequencies were scaled by 0.9567

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.