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)

LSDA/STO-3G

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 3530 3161   81 A   3080 A1
2 A 3426 3068   56 A   3012 A1
3 A 3374 3022   10 A   3012 A1
4 A 3300 2955   55 A   2900 A1
5 A 1840 1648   4 A   1644 A1
6 A 1594 1427   -6 A   1433 A1
7 A 1531 1371   -42 A   1413 A1
8 A 1374 1230   -65 A   1295 A1
9 A 1321 1183   -80 A   1263 A2
10 A 1136 1017   -103 A   1120 A1
11 A 1086 972   -23 A   995 A2
12 A 978 876   -42 A   918 A2
13 A 959 859   -17 A   876 A1
14 A 703 630   68 A   562 A2
15 A 373 334   -87 A   421 A1
16 A 291 261   124 A   137 A2
17 A 77 69   -33 A   102 A1
18 A 3530 3161   81 B   3080 B1
19 A 3429 3071   59 B   3012 B1
20 A 3408 3052   40 B   3012 B1
21 A 3374 3021   39 B   2982 B2
22 A 1825 1634   -6 B   1640 B1
23 A 1533 1372   -41 B   1413 B1
24 A 1395 1249   -65 B   1314 B1
25 A 1359 1217   -63 B   1280 B1
26 A 1228 1100   40 B   1060 B1
27 A 1086 973   -22 B   995 B1
28 A 1027 920   -75 B   995 B2
29 A 977 875   -45 B   920 B2
30 A 937 839   79 B   760 B2
31 A 628 563   -158 B   721 B2
32 A 455 407   -14 B   421 B1
33 A 92 82   -249 B   331 B2
The calculated vibrational frequencies were scaled by 0.8955

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.