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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C5H8 (1,4-Pentadiene)
1A C2
1910171554
InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2 INChIKey=QYZLKGVUSQXAMU-UHFFFAOYSA-N
HF/CEP-121G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.6674 |
|
0.0000 |
0.6674 |
0.0000 |
| C2 |
0.0000 |
1.2565 |
-0.1832 |
|
1.1850 |
-0.1832 |
-0.4179 |
| C3 |
0.0000 |
-1.2565 |
-0.1832 |
|
-1.1850 |
-0.1832 |
0.4179 |
| C4 |
0.9514 |
2.1818 |
-0.1725 |
|
2.3740 |
-0.1725 |
0.1717 |
| C5 |
-0.9514 |
-2.1818 |
-0.1725 |
|
-2.3740 |
-0.1725 |
-0.1717 |
| H6 |
-0.8769 |
-0.0041 |
1.3115 |
|
-0.2955 |
1.3115 |
-0.8256 |
| H7 |
0.8769 |
0.0041 |
1.3115 |
|
0.2955 |
1.3115 |
0.8256 |
| H8 |
-0.8468 |
1.3777 |
-0.8444 |
|
1.0177 |
-0.8444 |
-1.2568 |
| H9 |
0.8468 |
-1.3777 |
-0.8444 |
|
-1.0177 |
-0.8444 |
1.2568 |
| H10 |
0.8952 |
3.0537 |
-0.8040 |
|
3.1776 |
-0.8040 |
-0.1713 |
| H11 |
-0.8952 |
-3.0537 |
-0.8040 |
|
-3.1776 |
-0.8040 |
0.1713 |
| H12 |
1.8165 |
2.1014 |
0.4686 |
|
2.5858 |
0.4686 |
1.0143 |
| H13 |
-1.8165 |
-2.1014 |
0.4686 |
|
-2.5858 |
0.4686 |
-1.0143 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5173 |
1.5173 |
2.5241 |
2.5241 |
1.0880 |
1.0880 |
2.2138 |
2.2138 |
3.5060 |
3.5060 |
2.7848 |
2.7848 |
| C2 |
1.5173 |
| 2.5130 |
1.3272 |
3.5675 |
2.1429 |
2.1381 |
1.0812 |
2.8449 |
2.1016 |
4.4458 |
2.1067 |
3.8729 |
| C3 |
1.5173 |
2.5130 |
| 3.5675 |
1.3272 |
2.1381 |
2.1429 |
2.8449 |
1.0812 |
4.4458 |
2.1016 |
3.8729 |
2.1067 |
| C4 |
2.5241 |
1.3272 |
3.5675 |
| 4.7605 |
3.2130 |
2.6363 |
2.0813 |
3.6239 |
1.0781 |
5.5875 |
1.0797 |
5.1398 |
| C5 |
2.5241 |
3.5675 |
1.3272 |
4.7605 |
| 2.6363 |
3.2130 |
3.6239 |
2.0813 |
5.5875 |
1.0781 |
5.1398 |
1.0797 |
| H6 |
1.0880 |
2.1429 |
2.1381 |
3.2130 |
2.6363 |
| 1.7538 |
2.5609 |
3.0831 |
4.1190 |
3.7116 |
3.5211 |
2.4478 |
| H7 |
1.0880 |
2.1381 |
2.1429 |
2.6363 |
3.2130 |
1.7538 |
| 3.0831 |
2.5609 |
3.7116 |
4.1190 |
2.4478 |
3.5211 |
| H8 |
2.2138 |
1.0812 |
2.8449 |
2.0813 |
3.6239 |
2.5609 |
3.0831 |
| 3.2343 |
2.4177 |
4.4319 |
3.0563 |
3.8429 |
| H9 |
2.2138 |
2.8449 |
1.0812 |
3.6239 |
2.0813 |
3.0831 |
2.5609 |
3.2343 |
| 4.4319 |
2.4177 |
3.8429 |
3.0563 |
| H10 |
3.5060 |
2.1016 |
4.4458 |
1.0781 |
5.5875 |
4.1190 |
3.7116 |
2.4177 |
4.4319 |
| 6.3645 |
1.8372 |
5.9622 |
| H11 |
3.5060 |
4.4458 |
2.1016 |
5.5875 |
1.0781 |
3.7116 |
4.1190 |
4.4319 |
2.4177 |
6.3645 |
| 5.9622 |
1.8372 |
| H12 |
2.7848 |
2.1067 |
3.8729 |
1.0797 |
5.1398 |
3.5211 |
2.4478 |
3.0563 |
3.8429 |
1.8372 |
5.9622 |
| 5.5553 |
| H13 |
2.7848 |
3.8729 |
2.1067 |
5.1398 |
1.0797 |
2.4478 |
3.5211 |
3.8429 |
3.0563 |
5.9622 |
1.8372 |
5.5553 |
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Maximum atom distance is 6.3645Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
124.948 |
|
C1 |
C3 |
C5 |
124.948 |
|
C2 |
C1 |
C3 |
111.807 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
115.827 |
|
C1 |
C3 |
H9 |
115.827 |
|
C2 |
C1 |
H6 |
109.572 |
|
C2 |
C1 |
H7 |
109.190 |
|
C2 |
C4 |
H10 |
121.450 |
|
C2 |
C4 |
H12 |
121.813 |
|
C3 |
C1 |
H6 |
109.190 |
|
C3 |
C1 |
H7 |
109.572 |
|
C3 |
C5 |
H11 |
121.450 |
|
C3 |
C5 |
H13 |
121.813 |
|
C4 |
C2 |
H8 |
119.223 |
|
C5 |
C3 |
H9 |
119.223 |
|
H6 |
C1 |
H7 |
107.407 |
|
H10 |
C4 |
H12 |
116.736 |
|
H11 |
C5 |
H13 |
116.736 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.