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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 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
HF/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.2732 |
-0.8514 |
1.0746 |
|
0.2674 |
-0.7233 |
1.1660 |
| C2 |
0.3977 |
-0.0128 |
0.4004 |
|
0.3986 |
0.0298 |
0.3987 |
| H3 |
-0.6338 |
1.2919 |
-0.9196 |
|
-0.6232 |
1.1824 |
-1.0628 |
| Cl4 |
-2.2639 |
-0.1954 |
-0.0259 |
|
-2.2658 |
-0.1742 |
-0.0001 |
| C5 |
-0.6566 |
0.4632 |
-0.2305 |
|
-0.6525 |
0.4398 |
-0.2819 |
| H6 |
1.7661 |
1.3941 |
-0.4429 |
|
1.7787 |
1.3152 |
-0.6043 |
| H7 |
2.1316 |
0.9125 |
1.2033 |
|
2.1435 |
1.0247 |
1.0863 |
| C8 |
1.7885 |
0.5402 |
0.2349 |
|
1.7943 |
0.5458 |
0.1683 |
| H9 |
3.7801 |
-0.0826 |
-0.3591 |
|
3.7782 |
-0.1620 |
-0.3518 |
| H10 |
2.8316 |
-1.3639 |
0.3956 |
|
2.8190 |
-1.3371 |
0.5480 |
| H11 |
2.4842 |
-0.8734 |
-1.2637 |
|
2.4724 |
-1.0395 |
-1.1566 |
| C12 |
2.7793 |
-0.5081 |
-0.2796 |
|
2.7735 |
-0.5652 |
-0.2221 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
Cl4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
H11 |
C12 |
| H1 |
|
1.0832 |
3.0648 |
2.8423 |
2.0726 |
3.0941 |
2.5655 |
2.2220 |
3.8658 |
2.6961 |
3.2181 |
2.8691 |
| C2 |
1.0832 |
| 2.1233 |
2.7018 |
1.3176 |
2.1361 |
2.1231 |
1.5058 |
3.4673 |
2.7837 |
2.8041 |
2.5258 |
| H3 |
3.0648 |
2.1233 |
| 2.3808 |
1.0780 |
2.4489 |
3.5068 |
2.7866 |
4.6568 |
4.5598 |
3.8116 |
3.9113 |
| Cl4 |
2.8423 |
2.7018 |
2.3808 |
| 1.7490 |
4.3522 |
4.6967 |
4.1269 |
6.0543 |
5.2448 |
4.9534 |
5.0593 |
| C5 |
2.0726 |
1.3176 |
1.0780 |
1.7490 |
| 2.6041 |
3.1673 |
2.4902 |
4.4720 |
3.9872 |
3.5663 |
3.5709 |
| H6 |
3.0941 |
2.1361 |
2.4489 |
4.3522 |
2.6041 |
| 1.7537 |
1.0905 |
2.4988 |
3.0733 |
2.5161 |
2.1614 |
| H7 |
2.5655 |
2.1231 |
3.5068 |
4.6967 |
3.1673 |
1.7537 |
|
1.0927 |
2.4797 |
2.5149 |
3.0659 |
2.1533 |
| C8 |
2.2220 |
1.5058 |
2.7866 |
4.1269 |
2.4902 |
1.0905 |
1.0927 |
| 2.1697 |
2.1771 |
2.1744 |
1.5315 |
| H9 |
3.8658 |
3.4673 |
4.6568 |
6.0543 |
4.4720 |
2.4988 |
2.4797 |
2.1697 |
| 1.7638 |
1.7672 |
1.0904 |
| H10 |
2.6961 |
2.7837 |
4.5598 |
5.2448 |
3.9872 |
3.0733 |
2.5149 |
2.1771 |
1.7638 |
| 1.7648 |
1.0913 |
| H11 |
3.2181 |
2.8041 |
3.8116 |
4.9534 |
3.5663 |
2.5161 |
3.0659 |
2.1744 |
1.7672 |
1.7648 |
|
1.0904 |
| C12 |
2.8691 |
2.5258 |
3.9113 |
5.0593 |
3.5709 |
2.1614 |
2.1533 |
1.5315 |
1.0904 |
1.0913 |
1.0904 |
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Maximum atom distance is 6.0543Å
between atoms Cl4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C5 |
Cl4 |
122.910 |
|
C2 |
C8 |
C12 |
112.523 |
|
C5 |
C2 |
C8 |
123.624 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C5 |
119.059 |
|
H1 |
C2 |
C8 |
117.316 |
|
C2 |
C5 |
H3 |
124.529 |
|
C2 |
C8 |
H6 |
109.691 |
|
C2 |
C8 |
H7 |
108.531 |
|
H3 |
C5 |
Cl4 |
112.561 |
|
H6 |
C8 |
H7 |
106.889 |
|
H6 |
C8 |
C12 |
109.902 |
|
H7 |
C8 |
C12 |
109.134 |
|
C8 |
C12 |
H9 |
110.561 |
|
C8 |
C12 |
H10 |
111.097 |
|
C8 |
C12 |
H11 |
110.941 |
|
H9 |
C12 |
H10 |
107.884 |
|
H9 |
C12 |
H11 |
108.261 |
|
H10 |
C12 |
H11 |
107.976 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.