return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

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

CCSD/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' 3265 3093   33 A'   3060  
2 A' 3205 3036   -24 A'   3060  
3 A' 3188 3020   5 A'   3015  
4 A' 3170 3003   5 A'   2998  
5 A' 3168 3001   3 A'   2998  
6 A' 3159 2992   54 A'   2938  
7 A' 3058 2897   -22 A'   2919  
8 A' 1755 1662   6 A'   1656  
9 A' 1679 1591   -11 A'   1602  
10 A' 1493 1414   -31 A'   1445  
11 A' 1475 1398   -37 A'   1435  
12 A' 1425 1350   -41 A'   1391  
13 A' 1392 1319   -38 A'   1357  
14 A' 1319 1250   -50 A'   1300  
15 A' 1285 1217   -37 A'   1254  
16 A' 1192 1129   -40 A'   1169  
17 A' 1062 1006   -19 A'   1025  
18 A' 972 921   -43 A'   964  
19 A' 902 854   14 A'   840  
20 A' 611 579   -48 A'   627  
21 A' 385 365   -37 A'   402  
22 A' 220 209   65 A'   144  
23 A" 3120 2956   -19 A"   2975  
24 A" 1482 1404   -67 A"   1471  
25 A" 1060 1004   -5 A"   1009  
26 A" 1026 972   -25 A"   997  
27 A" 980 928   7 A"   921  
28 A" 922 874   -32 A"   906  
29 A" 794 752   -21 A"   773  
30 A" 634 600   -27 A"   627  
31 A" 352 333   -123 A"   456  
32 A" 123 116   -55 A"   171  
33 A" 109 104           
The calculated vibrational frequencies were scaled by 0.9473

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.