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)-)

CCD/6-31G(2df,p)

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' 3292 3118   58 A'   3060  
2 A' 3234 3063   3 A'   3060  
3 A' 3216 3046   31 A'   3015  
4 A' 3201 3032   34 A'   2998  
5 A' 3200 3031   33 A'   2998  
6 A' 3188 3020   82 A'   2938  
7 A' 3092 2928   9 A'   2919  
8 A' 1772 1678   22 A'   1656  
9 A' 1698 1608   6 A'   1602  
10 A' 1528 1447   2 A'   1445  
11 A' 1497 1418   -17 A'   1435  
12 A' 1452 1375   -16 A'   1391  
13 A' 1418 1343   -14 A'   1357  
14 A' 1345 1274   -26 A'   1300  
15 A' 1310 1241   -13 A'   1254  
16 A' 1204 1141   -28 A'   1169  
17 A' 1077 1020   -5 A'   1025  
18 A' 979 927   -37 A'   964  
19 A' 904 856   16 A'   840  
20 A' 617 584   -43 A'   627  
21 A' 388 368   -34 A'   402  
22 A' 225 213   69 A'   144  
23 A" 3152 2985   10 A"   2975  
24 A" 1518 1438   -33 A"   1471  
25 A" 1080 1023   14 A"   1009  
26 A" 1057 1001   4 A"   997  
27 A" 1015 961   40 A"   921  
28 A" 960 910   4 A"   906  
29 A" 819 776   3 A"   773  
30 A" 652 618   -9 A"   627  
31 A" 363 344   -112 A"   456  
32 A" 126 119   -52 A"   171  
33 A" 112 106           
The calculated vibrational frequencies were scaled by 0.9472

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.