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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 CH2CHCH2CH2Cl (1-Butene, 4-chloro-)
1A C1
1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h2H,1,3-4H2 INChIKey=WKEVRZCQFQDCIR-UHFFFAOYSA-N
MP2/CEP-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
3.3548 |
-1.3115 |
-0.4340 |
|
-3.3836 |
-1.2407 |
-0.4184 |
| C2 |
1.4610 |
-0.4554 |
0.2000 |
|
-1.4698 |
-0.4231 |
0.2063 |
| H3 |
3.2865 |
0.5692 |
-0.4125 |
|
-3.2748 |
0.6382 |
-0.4045 |
| C4 |
2.7764 |
-0.3928 |
-0.2440 |
|
-2.7850 |
-0.3339 |
-0.2338 |
| H5 |
0.2940 |
0.8139 |
1.5527 |
|
-0.2715 |
0.8261 |
1.5503 |
| C6 |
0.6069 |
0.7975 |
0.4852 |
|
-0.5881 |
0.8122 |
0.4839 |
| H7 |
-1.2107 |
1.8505 |
-0.2499 |
|
1.2494 |
1.8230 |
-0.2610 |
| H8 |
-0.4253 |
0.7618 |
-1.4846 |
|
0.4369 |
0.7466 |
-1.4889 |
| C9 |
-0.6682 |
0.9001 |
-0.4142 |
|
0.6861 |
0.8839 |
-0.4199 |
| H10 |
0.9840 |
-1.4364 |
0.3609 |
|
-1.0135 |
-1.4135 |
0.3696 |
| H11 |
1.2202 |
1.7080 |
0.2933 |
|
-1.1823 |
1.7350 |
0.2903 |
| Cl12 |
-1.9153 |
-0.4737 |
0.0125 |
|
1.9047 |
-0.5147 |
0.0084 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
H5 |
C6 |
H7 |
H8 |
C9 |
H10 |
H11 |
Cl12 |
| H1 |
| 2.1729 |
1.8820 |
1.1021 |
4.2229 |
3.5838 |
5.5566 |
4.4375 |
4.5909 |
2.5037 |
3.7686 |
5.3550 |
| C2 |
2.1729 |
| 2.1811 |
1.3897 |
2.1915 |
1.5428 |
3.5577 |
2.8066 |
2.5977 |
1.1026 |
2.1787 |
3.3816 |
| H3 |
1.8820 |
2.1811 |
|
1.1018 |
3.5884 |
2.8352 |
4.6790 |
3.8684 |
3.9686 |
3.1499 |
2.4626 |
5.3223 |
| C4 |
1.1021 |
1.3897 |
1.1018 |
| 3.2934 |
2.5797 |
4.5748 |
3.6225 |
3.6832 |
2.1605 |
2.6690 |
4.6994 |
| H5 |
4.2229 |
2.1915 |
3.5884 |
3.2934 |
|
1.1125 |
2.5667 |
3.1217 |
2.1913 |
2.6383 |
1.8009 |
2.9852 |
| C6 |
3.5838 |
1.5428 |
2.8352 |
2.5797 |
1.1125 |
| 2.2256 |
2.2241 |
1.5638 |
2.2688 |
1.1145 |
2.8637 |
| H7 |
5.5566 |
3.5577 |
4.6790 |
4.5748 |
2.5667 |
2.2256 |
| 1.8239 |
1.1065 |
3.9992 |
2.4950 |
2.4427 |
| H8 |
4.4375 |
2.8066 |
3.8684 |
3.6225 |
3.1217 |
2.2241 |
1.8239 |
|
1.1063 |
3.1974 |
2.6008 |
2.4469 |
| C9 |
4.5909 |
2.5977 |
3.9686 |
3.6832 |
2.1913 |
1.5638 |
1.1065 |
1.1063 |
| 2.9648 |
2.1724 |
1.9039 |
| H10 |
2.5037 |
1.1026 |
3.1499 |
2.1605 |
2.6383 |
2.2688 |
3.9992 |
3.1974 |
2.9648 |
| 3.1539 |
3.0748 |
| H11 |
3.7686 |
2.1787 |
2.4626 |
2.6690 |
1.8009 |
1.1145 |
2.4950 |
2.6008 |
2.1724 |
3.1539 |
| 3.8302 |
| Cl12 |
5.3550 |
3.3816 |
5.3223 |
4.6994 |
2.9852 |
2.8637 |
2.4427 |
2.4469 |
1.9039 |
3.0748 |
3.8302 |
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Maximum atom distance is 5.5566Å
between atoms H1 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C6 |
C9 |
113.477 |
|
C4 |
C2 |
C6 |
123.123 |
|
C6 |
C9 |
Cl12 |
110.967 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C4 |
C2 |
120.951 |
|
H1 |
C4 |
H3 |
117.283 |
|
C2 |
C4 |
H3 |
121.764 |
|
C2 |
C6 |
H5 |
110.190 |
|
C2 |
C6 |
H11 |
109.085 |
|
C4 |
C2 |
H10 |
119.746 |
|
H5 |
C6 |
C9 |
108.755 |
|
H5 |
C6 |
H11 |
107.932 |
|
C6 |
C2 |
H10 |
117.130 |
|
C6 |
C9 |
H7 |
111.764 |
|
C6 |
C9 |
H8 |
111.668 |
|
H7 |
C9 |
H8 |
111.023 |
|
H7 |
C9 |
Cl12 |
105.383 |
|
H8 |
C9 |
Cl12 |
105.688 |
|
C9 |
C6 |
H11 |
107.221 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.