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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, (Z)-)
1A C1
1910171554
InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3/b5-3- INChIKey=QMMOXUPEWRXHJS-HYXAFXHYSA-N
LSDA/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.1791 |
-0.2435 |
-0.3917 |
|
-2.1770 |
-0.2742 |
-0.3828 |
| H2 |
2.6637 |
0.7446 |
-0.4076 |
|
-2.6712 |
0.7084 |
-0.4226 |
| H3 |
2.9326 |
-0.9804 |
-0.0805 |
|
-2.9231 |
-1.0104 |
-0.0524 |
| H4 |
1.8798 |
-0.4760 |
-1.4237 |
|
-1.8766 |
-0.5293 |
-1.4091 |
| C5 |
0.9805 |
-0.2416 |
0.5308 |
|
-0.9776 |
-0.2378 |
0.5378 |
| H6 |
0.5093 |
-1.2372 |
0.5440 |
|
-0.4967 |
-1.2281 |
0.5751 |
| H7 |
1.3242 |
-0.0561 |
1.5646 |
|
-1.3220 |
-0.0300 |
1.5672 |
| C8 |
-2.0389 |
-0.6536 |
-0.1001 |
|
2.0450 |
-0.6361 |
-0.0864 |
| H9 |
-2.5267 |
-0.8493 |
-1.0683 |
|
2.5337 |
-0.8511 |
-1.0501 |
| H10 |
-1.3975 |
-1.5138 |
0.1355 |
|
1.4123 |
-1.4964 |
0.1713 |
| H11 |
-2.8476 |
-0.6262 |
0.6482 |
|
2.8542 |
-0.5823 |
0.6599 |
| C12 |
-0.0044 |
0.7961 |
0.1543 |
|
-0.0032 |
0.7997 |
0.1345 |
| H13 |
0.3991 |
1.8142 |
0.0844 |
|
-0.4166 |
1.8118 |
0.0399 |
| C14 |
-1.2933 |
0.6212 |
-0.1258 |
|
1.2871 |
0.6304 |
-0.1428 |
| H15 |
-1.8750 |
1.5078 |
-0.4016 |
|
1.8599 |
1.5154 |
-0.4412 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
H11 |
C12 |
H13 |
C14 |
H15 |
| C1 |
|
1.1006 |
1.0990 |
1.0994 |
1.5125 |
2.1566 |
2.1431 |
4.2479 |
4.7926 |
3.8320 |
5.1474 |
2.4792 |
2.7621 |
3.5883 |
4.4162 |
| H2 |
1.1006 |
| 1.7762 |
1.7711 |
2.1647 |
3.0780 |
2.5148 |
4.9156 |
5.4696 |
4.6785 |
5.7765 |
2.7271 |
2.5524 |
3.9689 |
4.6024 |
| H3 |
1.0990 |
1.7762 |
| 1.7797 |
2.1749 |
2.5156 |
2.4794 |
4.9823 |
5.5495 |
4.3682 |
5.8367 |
3.4405 |
3.7757 |
4.5195 |
5.4229 |
| H4 |
1.0994 |
1.7711 |
1.7797 |
| 2.1642 |
2.5159 |
3.0684 |
4.1400 |
4.4365 |
3.7748 |
5.1637 |
2.7674 |
3.1164 |
3.5996 |
4.3680 |
| C5 |
1.5125 |
2.1647 |
2.1749 |
2.1642 |
|
1.1015 |
1.1052 |
3.1120 |
3.9021 |
2.7258 |
3.8491 |
1.4793 |
2.1825 |
2.5190 |
3.4761 |
| H6 |
2.1566 |
3.0780 |
2.5156 |
2.5159 |
1.1015 |
| 1.7609 |
2.6923 |
3.4593 |
1.9696 |
3.4136 |
2.1330 |
3.0877 |
2.6742 |
3.7568 |
| H7 |
2.1431 |
2.5148 |
2.4794 |
3.0684 |
1.1052 |
1.7609 |
| 3.7998 |
4.7319 |
3.4023 |
4.3092 |
2.1167 |
2.5583 |
3.1887 |
4.0678 |
| C8 |
4.2479 |
4.9156 |
4.9823 |
4.1400 |
3.1120 |
2.6923 |
3.7998 |
|
1.1016 |
1.0986 |
1.1021 |
2.5111 |
3.4738 |
1.4770 |
2.1884 |
| H9 |
4.7926 |
5.4696 |
5.5495 |
4.4365 |
3.9021 |
3.4593 |
4.7319 |
1.1016 |
| 1.7792 |
1.7604 |
3.2502 |
4.1210 |
2.1382 |
2.5348 |
| H10 |
3.8320 |
4.6785 |
4.3682 |
3.7748 |
2.7258 |
1.9696 |
3.4023 |
1.0986 |
1.7792 |
| 1.7758 |
2.6976 |
3.7823 |
2.1535 |
3.1059 |
| H11 |
5.1474 |
5.7765 |
5.8367 |
5.1637 |
3.8491 |
3.4136 |
4.3092 |
1.1021 |
1.7604 |
1.7758 |
| 3.2172 |
4.1005 |
2.1380 |
2.5694 |
| C12 |
2.4792 |
2.7271 |
3.4405 |
2.7674 |
1.4793 |
2.1330 |
2.1167 |
2.5111 |
3.2502 |
2.6976 |
3.2172 |
|
1.0973 |
1.3305 |
2.0772 |
| H13 |
2.7621 |
2.5524 |
3.7757 |
3.1164 |
2.1825 |
3.0877 |
2.5583 |
3.4738 |
4.1210 |
3.7823 |
4.1005 |
1.0973 |
| 2.0812 |
2.3455 |
| C14 |
3.5883 |
3.9689 |
4.5195 |
3.5996 |
2.5190 |
2.6742 |
3.1887 |
1.4770 |
2.1382 |
2.1535 |
2.1380 |
1.3305 |
2.0812 |
|
1.0957 |
| H15 |
4.4162 |
4.6024 |
5.4229 |
4.3680 |
3.4761 |
3.7568 |
4.0678 |
2.1884 |
2.5348 |
3.1059 |
2.5694 |
2.0772 |
2.3455 |
1.0957 |
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Maximum atom distance is 5.8367Å
between atoms H3 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C12 |
111.918 |
|
C5 |
C12 |
C14 |
127.323 |
|
C8 |
C14 |
C12 |
126.782 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
110.193 |
|
C1 |
C5 |
H7 |
108.919 |
|
H2 |
C1 |
H3 |
107.709 |
|
H2 |
C1 |
H4 |
107.229 |
|
H2 |
C1 |
C5 |
110.892 |
|
H3 |
C1 |
H4 |
108.097 |
|
H3 |
C1 |
C5 |
111.808 |
|
H4 |
C1 |
C5 |
110.920 |
|
C5 |
C12 |
H13 |
114.974 |
|
H6 |
C5 |
H7 |
105.875 |
|
H6 |
C5 |
C12 |
110.625 |
|
H7 |
C5 |
C12 |
109.109 |
|
C8 |
C14 |
H15 |
115.766 |
|
H9 |
C8 |
H10 |
107.930 |
|
H9 |
C8 |
H11 |
106.033 |
|
H9 |
C8 |
C14 |
111.198 |
|
H10 |
C8 |
H11 |
107.591 |
|
H10 |
C8 |
C14 |
112.635 |
|
H11 |
C8 |
C14 |
111.147 |
|
C12 |
C14 |
H15 |
117.451 |
|
H13 |
C12 |
C14 |
117.690 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.