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

B3LYP/cc-pVDZ

17 05 22 16 49
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3127 47 A 3080 A1
2 A 3045 33 A 3012 A1
3 A 3034 22 A 3012 A1
4 A 2919 19 A 2900 A1
5 A 1669 25 A 1644 A1
6 A 1403 -30 A 1433 A1
7 A 1382 -31 A 1413 A1
8 A 1269 -26 A 1295 A1
9 A 1214 -49 A 1263 A2
10 A 1047 -73 A 1120 A1
11 A 996 1 A 995 A2
12 A 913 -5 A 918 A2
13 A 884 8 A 876 A1
14 A 659 97 A 562 A2
15 A 361 -60 A 421 A1
16 A 290 153 A 137 A2
17 A 88 -14 A 102 A1
18 A 3127 47 B 3080 B1
19 A 3044 32 B 3012 B1
20 A 3034 22 B 3012 B1
21 A 2961 -21 B 2982 B2
22 A 1655 15 B 1640 B1
23 A 1388 -25 B 1413 B1
24 A 1280 -34 B 1314 B1
25 A 1251 -29 B 1280 B1
26 A 1129 69 B 1060 B1
27 A 999 4 B 995 B1
28 A 941 -54 B 995 B2
29 A 912 -8 B 920 B2
30 A 866 106 B 760 B2
31 A 596 -125 B 721 B2
32 A 440 19 B 421 B1
33 A 103 -228 B 331 B2
The calculated vibrational frequencies were scaled by 0.97

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.