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Compare vibrational frequencies in CCCBDB for C5H8 (1,4-Pentadiene)

BLYP/6-31G

17 05 22 16 49
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3136 56 A 3080 A1
2 A 3056 44 A 3012 A1
3 A 3044 32 A 3012 A1
4 A 2912 12 A 2900 A1
5 A 1657 13 A 1644 A1
6 A 1470 37 A 1433 A1
7 A 1444 31 A 1413 A1
8 A 1307 12 A 1295 A1
9 A 1244 -19 A 1263 A2
10 A 1072 -48 A 1120 A1
11 A 1005 10 A 995 A2
12 A 926 8 A 918 A2
13 A 888 12 A 876 A1
14 A 658 96 A 562 A2
15 A 368 -53 A 421 A1
16 A 295 158 A 137 A2
17 A 87 -15 A 102 A1
18 A 3136 56 B 3080 B1
19 A 3055 43 B 3012 B1
20 A 3044 32 B 3012 B1
21 A 2951 -31 B 2982 B2
22 A 1640 0 B 1640 B1
23 A 1440 27 B 1413 B1
24 A 1312 -2 B 1314 B1
25 A 1301 21 B 1280 B1
26 A 1149 89 B 1060 B1
27 A 1005 10 B 995 B1
28 A 938 -57 B 995 B2
29 A 925 5 B 920 B2
30 A 894 134 B 760 B2
31 A 599 -122 B 721 B2
32 A 448 27 B 421 B1
33 A 100 -231 B 331 B2
The calculated vibrational frequencies were scaled by 0.9924

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.