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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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Geometry for C5H10 (2-Pentene, (E)-)
1A' CS
1910171554
InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3/b5-3+ INChIKey=QMMOXUPEWRXHJS-HWKANZROSA-N
PBEPBE/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.7214 |
-1.2427 |
0.0000 |
|
0.5496 |
1.3276 |
0.0000 |
| C2 |
-0.9818 |
-0.1767 |
0.0000 |
|
0.9495 |
0.3058 |
0.0000 |
| H3 |
-0.2814 |
1.7999 |
0.0000 |
|
0.5183 |
-1.7464 |
0.0000 |
| C4 |
0.0000 |
0.7370 |
0.0000 |
|
0.0981 |
-0.7305 |
0.0000 |
| H5 |
-2.9552 |
-0.2893 |
0.8836 |
|
2.8905 |
0.6799 |
0.8836 |
| H6 |
-2.9552 |
-0.2893 |
-0.8836 |
|
2.8905 |
0.6799 |
-0.8836 |
| H7 |
-2.6285 |
1.2271 |
0.0000 |
|
2.7684 |
-0.8664 |
0.0000 |
| C8 |
-2.4490 |
0.1400 |
0.0000 |
|
2.4458 |
0.1871 |
0.0000 |
| H9 |
1.9318 |
0.9797 |
-0.8752 |
|
-1.7843 |
-1.2281 |
-0.8752 |
| H10 |
1.9318 |
0.9797 |
0.8752 |
|
-1.7843 |
-1.2281 |
0.8752 |
| C11 |
1.4820 |
0.4698 |
0.0000 |
|
-1.4063 |
-0.6629 |
0.0000 |
| H12 |
2.9907 |
-1.1046 |
0.0000 |
|
-3.1111 |
0.6968 |
0.0000 |
| H13 |
1.5079 |
-1.5283 |
0.8898 |
|
-1.6979 |
1.3141 |
0.8898 |
| H14 |
1.5079 |
-1.5283 |
-0.8898 |
|
-1.6979 |
1.3141 |
-0.8898 |
| C15 |
1.8940 |
-1.0041 |
0.0000 |
|
-2.0108 |
0.7432 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
H5 |
H6 |
H7 |
C8 |
H9 |
H10 |
C11 |
H12 |
H13 |
H14 |
C15 |
| H1 |
|
1.0973 |
3.0742 |
2.1070 |
2.5845 |
2.5845 |
3.1204 |
2.2128 |
3.5699 |
3.5699 |
2.7906 |
3.7147 |
2.4173 |
2.4173 |
2.6263 |
| C2 |
1.0973 |
| 2.0970 |
1.3412 |
2.1652 |
2.1652 |
2.1639 |
1.5010 |
3.2546 |
3.2546 |
2.5472 |
4.0794 |
2.9694 |
2.9694 |
2.9925 |
| H3 |
3.0742 |
2.0970 |
|
1.0995 |
3.5065 |
3.5065 |
2.4160 |
2.7302 |
2.5173 |
2.5173 |
2.2087 |
4.3752 |
3.8821 |
3.8821 |
3.5489 |
| C4 |
2.1070 |
1.3412 |
1.0995 |
| 3.2508 |
3.2508 |
2.6738 |
2.5207 |
2.1347 |
2.1347 |
1.5059 |
3.5123 |
2.8632 |
2.8632 |
2.5727 |
| H5 |
2.5845 |
2.1652 |
3.5065 |
3.2508 |
| 1.7673 |
1.7852 |
1.1052 |
5.3467 |
5.0491 |
4.5876 |
6.0663 |
4.6320 |
4.9599 |
4.9807 |
| H6 |
2.5845 |
2.1652 |
3.5065 |
3.2508 |
1.7673 |
| 1.7852 |
1.1052 |
5.0491 |
5.3467 |
4.5876 |
6.0663 |
4.9599 |
4.6320 |
4.9807 |
| H7 |
3.1204 |
2.1639 |
2.4160 |
2.6738 |
1.7852 |
1.7852 |
|
1.1018 |
4.6501 |
4.6501 |
4.1796 |
6.0838 |
5.0492 |
5.0492 |
5.0430 |
| C8 |
2.2128 |
1.5010 |
2.7302 |
2.5207 |
1.1052 |
1.1052 |
1.1018 |
| 4.5456 |
4.5456 |
3.9448 |
5.5803 |
4.3855 |
4.3855 |
4.4912 |
| H9 |
3.5699 |
3.2546 |
2.5173 |
2.1347 |
5.3467 |
5.0491 |
4.6501 |
4.5456 |
| 1.7503 |
1.1083 |
2.4963 |
3.0960 |
2.5437 |
2.1687 |
| H10 |
3.5699 |
3.2546 |
2.5173 |
2.1347 |
5.0491 |
5.3467 |
4.6501 |
4.5456 |
1.7503 |
|
1.1083 |
2.4963 |
2.5437 |
3.0960 |
2.1687 |
| C11 |
2.7906 |
2.5472 |
2.2087 |
1.5059 |
4.5876 |
4.5876 |
4.1796 |
3.9448 |
1.1083 |
1.1083 |
| 2.1806 |
2.1875 |
2.1875 |
1.5305 |
| H12 |
3.7147 |
4.0794 |
4.3752 |
3.5123 |
6.0663 |
6.0663 |
6.0838 |
5.5803 |
2.4963 |
2.4963 |
2.1806 |
| 1.7804 |
1.7804 |
1.1013 |
| H13 |
2.4173 |
2.9694 |
3.8821 |
2.8632 |
4.6320 |
4.9599 |
5.0492 |
4.3855 |
3.0960 |
2.5437 |
2.1875 |
1.7804 |
| 1.7797 |
1.1026 |
| H14 |
2.4173 |
2.9694 |
3.8821 |
2.8632 |
4.9599 |
4.6320 |
5.0492 |
4.3855 |
2.5437 |
3.0960 |
2.1875 |
1.7804 |
1.7797 |
|
1.1026 |
| C15 |
2.6263 |
2.9925 |
3.5489 |
2.5727 |
4.9807 |
4.9807 |
5.0430 |
4.4912 |
2.1687 |
2.1687 |
1.5305 |
1.1013 |
1.1026 |
1.1026 |
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Maximum atom distance is 6.0838Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
C11 |
126.836 |
|
C4 |
C2 |
C8 |
124.875 |
|
C4 |
C11 |
C15 |
115.837 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C4 |
119.217 |
|
H1 |
C2 |
C8 |
115.909 |
|
C2 |
C4 |
H3 |
118.117 |
|
C2 |
C8 |
H5 |
111.458 |
|
C2 |
C8 |
H6 |
111.458 |
|
C2 |
C8 |
H7 |
111.557 |
|
H3 |
C4 |
C11 |
115.047 |
|
C4 |
C11 |
H9 |
108.530 |
|
C4 |
C11 |
H10 |
108.530 |
|
H5 |
C8 |
H6 |
106.175 |
|
H5 |
C8 |
H7 |
107.975 |
|
H6 |
C8 |
H7 |
107.975 |
|
H9 |
C11 |
H10 |
104.310 |
|
H9 |
C11 |
C15 |
109.501 |
|
H10 |
C11 |
C15 |
109.501 |
|
C11 |
C15 |
H12 |
110.851 |
|
C11 |
C15 |
H13 |
111.323 |
|
C11 |
C15 |
H14 |
111.323 |
|
H12 |
C15 |
H13 |
107.778 |
|
H12 |
C15 |
H14 |
107.778 |
|
H13 |
C15 |
H14 |
107.618 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.