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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 CHClCHCH2CH3 ((E)-1-Chloro-1-butene)
1A C1
1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h3-4H,2H2,1H3/b4-3+ INChIKey=DUDKKPVINWLFBI-ONEGZZNKSA-N
B3PW91/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.2840 |
-0.8383 |
1.1062 |
|
-0.2883 |
-0.6941 |
1.2009 |
| C2 |
0.4040 |
-0.0080 |
0.4123 |
|
-0.4026 |
0.0465 |
0.4111 |
| H3 |
-0.6313 |
1.2718 |
-0.9422 |
|
0.6403 |
1.1410 |
-1.0918 |
| Cl4 |
-2.2635 |
-0.1936 |
-0.0263 |
|
2.2614 |
-0.2181 |
-0.0076 |
| C5 |
-0.6584 |
0.4529 |
-0.2327 |
|
0.6619 |
0.4145 |
-0.2878 |
| H6 |
1.7605 |
1.3969 |
-0.4537 |
|
-1.7484 |
1.3487 |
-0.6167 |
| H7 |
2.1418 |
0.9305 |
1.1941 |
|
-2.1285 |
1.0907 |
1.0764 |
| C8 |
1.7862 |
0.5420 |
0.2307 |
|
-1.7800 |
0.5840 |
0.1669 |
| H9 |
3.7794 |
-0.0881 |
-0.3738 |
|
-3.7813 |
-0.0951 |
-0.3517 |
| H10 |
2.8354 |
-1.3634 |
0.3999 |
|
-2.8470 |
-1.2759 |
0.5697 |
| H11 |
2.4736 |
-0.8875 |
-1.2612 |
|
-2.4865 |
-1.0099 |
-1.1378 |
| C12 |
2.7741 |
-0.5087 |
-0.2807 |
|
-2.7799 |
-0.5112 |
-0.2102 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
Cl4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
H11 |
C12 |
| H1 |
|
1.0887 |
3.0800 |
2.8615 |
2.0852 |
3.0998 |
2.5666 |
2.2199 |
3.8692 |
2.6989 |
3.2251 |
2.8693 |
| C2 |
1.0887 |
| 2.1318 |
2.7097 |
1.3256 |
2.1362 |
2.1241 |
1.4986 |
3.4666 |
2.7837 |
2.8032 |
2.5196 |
| H3 |
3.0800 |
2.1318 |
| 2.3771 |
1.0839 |
2.4443 |
3.5171 |
2.7843 |
4.6504 |
4.5567 |
3.7954 |
3.8993 |
| Cl4 |
2.8615 |
2.7097 |
2.3771 |
| 1.7427 |
4.3479 |
4.7073 |
4.1239 |
6.0538 |
5.2486 |
4.9444 |
5.0539 |
| C5 |
2.0852 |
1.3256 |
1.0839 |
1.7427 |
| 2.6059 |
3.1788 |
2.4897 |
4.4728 |
3.9882 |
3.5587 |
3.5650 |
| H6 |
3.0998 |
2.1362 |
2.4443 |
4.3479 |
2.6059 |
| 1.7544 |
1.0954 |
2.5075 |
3.0827 |
2.5257 |
2.1653 |
| H7 |
2.5666 |
2.1241 |
3.5171 |
4.7073 |
3.1788 |
1.7544 |
|
1.0979 |
2.4854 |
2.5246 |
3.0730 |
2.1554 |
| C8 |
2.2199 |
1.4986 |
2.7843 |
4.1239 |
2.4897 |
1.0954 |
1.0979 |
| 2.1761 |
2.1817 |
2.1776 |
1.5302 |
| H9 |
3.8692 |
3.4666 |
4.6504 |
6.0538 |
4.4728 |
2.5075 |
2.4854 |
2.1761 |
| 1.7653 |
1.7696 |
1.0936 |
| H10 |
2.6989 |
2.7837 |
4.5567 |
5.2486 |
3.9882 |
3.0827 |
2.5246 |
2.1817 |
1.7653 |
| 1.7654 |
1.0943 |
| H11 |
3.2251 |
2.8032 |
3.7954 |
4.9444 |
3.5587 |
2.5257 |
3.0730 |
2.1776 |
1.7696 |
1.7654 |
|
1.0932 |
| C12 |
2.8693 |
2.5196 |
3.8993 |
5.0539 |
3.5650 |
2.1653 |
2.1554 |
1.5302 |
1.0936 |
1.0943 |
1.0932 |
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Maximum atom distance is 6.0538Å
between atoms Cl4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C5 |
Cl4 |
123.474 |
|
C2 |
C8 |
C12 |
112.585 |
|
C5 |
C2 |
C8 |
123.548 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C5 |
119.143 |
|
H1 |
C2 |
C8 |
117.305 |
|
C2 |
C5 |
H3 |
124.137 |
|
C2 |
C8 |
H6 |
109.907 |
|
C2 |
C8 |
H7 |
108.800 |
|
H3 |
C5 |
Cl4 |
112.389 |
|
H6 |
C8 |
H7 |
106.237 |
|
H6 |
C8 |
C12 |
110.009 |
|
H7 |
C8 |
C12 |
109.092 |
|
C8 |
C12 |
H9 |
110.970 |
|
C8 |
C12 |
H10 |
111.379 |
|
C8 |
C12 |
H11 |
111.114 |
|
H9 |
C12 |
H10 |
107.571 |
|
H9 |
C12 |
H11 |
108.032 |
|
H10 |
C12 |
H11 |
107.609 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.