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 (1,4-Pentadiene)

MP2/3-21G

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 3256 3108   28 A   3080 A1
2 A 3180 3035   23 A   3012 A1
3 A 3166 3022   10 A   3012 A1
4 A 3059 2919   19 A   2900 A1
5 A 1696 1618   -26 A   1644 A1
6 A 1562 1491   58 A   1433 A1
7 A 1533 1464   51 A   1413 A1
8 A 1374 1312   17 A   1295 A1
9 A 1315 1255   -8 A   1263 A2
10 A 1125 1074   -46 A   1120 A1
11 A 1047 999   4 A   995 A2
12 A 963 920   2 A   918 A2
13 A 929 887   11 A   876 A1
14 A 684 653   91 A   562 A2
15 A 382 364   -57 A   421 A1
16 A 313 298   161 A   137 A2
17 A 84 80   -22 A   102 A1
18 A 3256 3108   28 B   3080 B1
19 A 3179 3035   22 B   3012 B1
20 A 3167 3023   11 B   3012 B1
21 A 3107 2965   -17 B   2982 B2
22 A 1682 1605   -35 B   1640 B1
23 A 1524 1455   42 B   1413 B1
24 A 1376 1314   -0 B   1314 B1
25 A 1361 1300   20 B   1280 B1
26 A 1201 1146   86 B   1060 B1
27 A 1047 1000   5 B   995 B1
28 A 965 921   -74 B   995 B2
29 A 962 918   -2 B   920 B2
30 A 925 883   123 B   760 B2
31 A 616 588   -133 B   721 B2
32 A 463 442   21 B   421 B1
33 A 88 84   -247 B   331 B2
The calculated vibrational frequencies were scaled by 0.9545

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.