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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
B2PLYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.7673 |
-1.2008 |
0.0000 |
|
-0.5994 |
-1.2928 |
0.0000 |
| C2 |
-0.9890 |
-0.1869 |
0.0000 |
|
-0.9550 |
-0.3178 |
0.0000 |
| H3 |
-0.2831 |
1.7228 |
0.0000 |
|
-0.5115 |
1.6693 |
0.0000 |
| C4 |
0.0000 |
0.7196 |
0.0000 |
|
-0.0965 |
0.7131 |
0.0000 |
| H5 |
-2.9174 |
-0.1925 |
0.8847 |
|
-2.8652 |
-0.5819 |
0.8847 |
| H6 |
-2.9174 |
-0.1925 |
-0.8847 |
|
-2.8652 |
-0.5819 |
-0.8847 |
| H7 |
-2.5010 |
1.2957 |
0.0000 |
|
-2.6522 |
0.9486 |
0.0000 |
| C8 |
-2.4071 |
0.2118 |
0.0000 |
|
-2.4137 |
-0.1128 |
0.0000 |
| H9 |
1.8940 |
0.9229 |
-0.8745 |
|
1.7531 |
1.1685 |
-0.8745 |
| H10 |
1.8940 |
0.9229 |
0.8745 |
|
1.7531 |
1.1685 |
0.8745 |
| C11 |
1.4581 |
0.4417 |
0.0000 |
|
1.3857 |
0.6332 |
0.0000 |
| H12 |
2.9678 |
-1.1119 |
0.0000 |
|
3.0901 |
-0.7039 |
0.0000 |
| H13 |
1.4942 |
-1.5444 |
0.8763 |
|
1.6878 |
-1.3301 |
0.8763 |
| H14 |
1.4942 |
-1.5444 |
-0.8763 |
|
1.6878 |
-1.3301 |
-0.8763 |
| C15 |
1.8782 |
-1.0326 |
0.0000 |
|
1.9997 |
-0.7714 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
H5 |
H6 |
H7 |
C8 |
H9 |
H10 |
C11 |
H12 |
H13 |
H14 |
C15 |
| H1 |
|
1.0379 |
2.9634 |
2.0680 |
2.5342 |
2.5342 |
3.0394 |
2.1643 |
3.5153 |
3.5153 |
2.7659 |
3.7362 |
2.4496 |
2.4496 |
2.6509 |
| C2 |
1.0379 |
| 2.0359 |
1.3415 |
2.1217 |
2.1217 |
2.1176 |
1.4731 |
3.2106 |
3.2106 |
2.5265 |
4.0635 |
2.9626 |
2.9626 |
2.9893 |
| H3 |
2.9634 |
2.0359 |
|
1.0424 |
3.3750 |
3.3750 |
2.2587 |
2.6066 |
2.4788 |
2.4788 |
2.1617 |
4.3132 |
3.8212 |
3.8212 |
3.5019 |
| C4 |
2.0680 |
1.3415 |
1.0424 |
| 3.1821 |
3.1821 |
2.5665 |
2.4600 |
2.0960 |
2.0960 |
1.4843 |
3.4874 |
2.8506 |
2.8506 |
2.5686 |
| H5 |
2.5342 |
2.1217 |
3.3750 |
3.1821 |
| 1.7694 |
1.7806 |
1.0984 |
5.2429 |
4.9389 |
4.5088 |
6.0219 |
4.6141 |
4.9387 |
4.9483 |
| H6 |
2.5342 |
2.1217 |
3.3750 |
3.1821 |
1.7694 |
| 1.7806 |
1.0984 |
4.9389 |
5.2429 |
4.5088 |
6.0219 |
4.9387 |
4.6141 |
4.9483 |
| H7 |
3.0394 |
2.1176 |
2.2587 |
2.5665 |
1.7806 |
1.7806 |
|
1.0879 |
4.4966 |
4.4966 |
4.0502 |
5.9753 |
4.9795 |
4.9795 |
4.9597 |
| C8 |
2.1643 |
1.4731 |
2.6066 |
2.4600 |
1.0984 |
1.0984 |
1.0879 |
| 4.4463 |
4.4463 |
3.8720 |
5.5355 |
4.3672 |
4.3672 |
4.4623 |
| H9 |
3.5153 |
3.2106 |
2.4788 |
2.0960 |
5.2429 |
4.9389 |
4.4966 |
4.4463 |
| 1.7491 |
1.0892 |
2.4613 |
3.0517 |
2.4995 |
2.1422 |
| H10 |
3.5153 |
3.2106 |
2.4788 |
2.0960 |
4.9389 |
5.2429 |
4.4966 |
4.4463 |
1.7491 |
|
1.0892 |
2.4613 |
2.4995 |
3.0517 |
2.1422 |
| C11 |
2.7659 |
2.5265 |
2.1617 |
1.4843 |
4.5088 |
4.5088 |
4.0502 |
3.8720 |
1.0892 |
1.0892 |
| 2.1663 |
2.1711 |
2.1711 |
1.5330 |
| H12 |
3.7362 |
4.0635 |
4.3132 |
3.4874 |
6.0219 |
6.0219 |
5.9753 |
5.5355 |
2.4613 |
2.4613 |
2.1663 |
| 1.7682 |
1.7682 |
1.0925 |
| H13 |
2.4496 |
2.9626 |
3.8212 |
2.8506 |
4.6141 |
4.9387 |
4.9795 |
4.3672 |
3.0517 |
2.4995 |
2.1711 |
1.7682 |
| 1.7526 |
1.0851 |
| H14 |
2.4496 |
2.9626 |
3.8212 |
2.8506 |
4.9387 |
4.6141 |
4.9795 |
4.3672 |
2.4995 |
3.0517 |
2.1711 |
1.7682 |
1.7526 |
|
1.0851 |
| C15 |
2.6509 |
2.9893 |
3.5019 |
2.5686 |
4.9483 |
4.9483 |
4.9597 |
4.4623 |
2.1422 |
2.1422 |
1.5330 |
1.0925 |
1.0851 |
1.0851 |
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Maximum atom distance is 6.0219Å
between atoms H5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
C11 |
126.705 |
|
C4 |
C2 |
C8 |
121.791 |
|
C4 |
C11 |
C15 |
116.695 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C4 |
120.176 |
|
H1 |
C2 |
C8 |
118.033 |
|
C2 |
C4 |
H3 |
116.749 |
|
C2 |
C8 |
H5 |
110.341 |
|
C2 |
C8 |
H6 |
110.341 |
|
C2 |
C8 |
H7 |
110.656 |
|
H3 |
C4 |
C11 |
116.546 |
|
C4 |
C11 |
H9 |
108.085 |
|
C4 |
C11 |
H10 |
108.085 |
|
H5 |
C8 |
H6 |
107.301 |
|
H5 |
C8 |
H7 |
109.062 |
|
H6 |
C8 |
H7 |
109.062 |
|
H9 |
C11 |
H10 |
106.820 |
|
H9 |
C11 |
C15 |
108.372 |
|
H10 |
C11 |
C15 |
108.372 |
|
C11 |
C15 |
H12 |
110.070 |
|
C11 |
C15 |
H13 |
110.895 |
|
C11 |
C15 |
H14 |
110.895 |
|
H12 |
C15 |
H13 |
108.586 |
|
H12 |
C15 |
H14 |
108.586 |
|
H13 |
C15 |
H14 |
107.727 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.