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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
MP2/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.2817 |
-0.8234 |
1.1292 |
|
-0.2854 |
-0.6613 |
1.2303 |
| C2 |
0.4055 |
-0.0026 |
0.4236 |
|
-0.4039 |
0.0584 |
0.4211 |
| H3 |
-0.6251 |
1.2642 |
-0.9617 |
|
0.6338 |
1.1172 |
-1.1243 |
| Cl4 |
-2.2561 |
-0.1946 |
-0.0255 |
|
2.2540 |
-0.2189 |
-0.0044 |
| C5 |
-0.6579 |
0.4553 |
-0.2402 |
|
0.6614 |
0.4123 |
-0.3008 |
| H6 |
1.7568 |
1.3933 |
-0.4646 |
|
-1.7450 |
1.3358 |
-0.6436 |
| H7 |
2.1517 |
0.9395 |
1.1887 |
|
-2.1381 |
1.1123 |
1.0566 |
| C8 |
1.7879 |
0.5480 |
0.2310 |
|
-1.7817 |
0.5920 |
0.1594 |
| H9 |
3.7656 |
-0.1047 |
-0.3929 |
|
-3.7679 |
-0.1187 |
-0.3665 |
| H10 |
2.8155 |
-1.3628 |
0.4070 |
|
-2.8270 |
-1.2674 |
0.5931 |
| H11 |
2.4366 |
-0.8975 |
-1.2558 |
|
-2.4497 |
-1.0336 |
-1.1181 |
| C12 |
2.7596 |
-0.5175 |
-0.2839 |
|
-2.7655 |
-0.5232 |
-0.2053 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
Cl4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
H11 |
C12 |
| H1 |
|
1.0895 |
3.0907 |
2.8581 |
2.0960 |
3.1033 |
2.5707 |
2.2263 |
3.8693 |
2.6894 |
3.2152 |
2.8689 |
| C2 |
1.0895 |
| 2.1415 |
2.7060 |
1.3346 |
2.1363 |
2.1265 |
1.5005 |
3.4594 |
2.7674 |
2.7833 |
2.5115 |
| H3 |
3.0907 |
2.1415 |
| 2.3800 |
1.0844 |
2.4367 |
3.5270 |
2.7853 |
4.6342 |
4.5401 |
3.7595 |
3.8846 |
| Cl4 |
2.8581 |
2.7060 |
2.3800 |
| 1.7386 |
4.3379 |
4.7105 |
4.1196 |
6.0335 |
5.2223 |
4.9019 |
5.0327 |
| C5 |
2.0960 |
1.3346 |
1.0844 |
1.7386 |
| 2.6002 |
3.1890 |
2.4925 |
4.4614 |
3.9735 |
3.5267 |
3.5535 |
| H6 |
3.1033 |
2.1363 |
2.4367 |
4.3379 |
2.6002 |
| 1.7593 |
1.0952 |
2.5068 |
3.0784 |
2.5171 |
2.1654 |
| H7 |
2.5707 |
2.1265 |
3.5270 |
4.7105 |
3.1890 |
1.7593 |
|
1.0967 |
2.4893 |
2.5204 |
3.0711 |
2.1589 |
| C8 |
2.2263 |
1.5005 |
2.7853 |
4.1196 |
2.4925 |
1.0952 |
1.0967 |
| 2.1741 |
2.1767 |
2.1728 |
1.5312 |
| H9 |
3.8693 |
3.4594 |
4.6342 |
6.0335 |
4.4614 |
2.5068 |
2.4893 |
2.1741 |
| 1.7679 |
1.7719 |
1.0929 |
| H10 |
2.6894 |
2.7674 |
4.5401 |
5.2223 |
3.9735 |
3.0784 |
2.5204 |
2.1767 |
1.7679 |
| 1.7678 |
1.0932 |
| H11 |
3.2152 |
2.7833 |
3.7595 |
4.9019 |
3.5267 |
2.5171 |
3.0711 |
2.1728 |
1.7719 |
1.7678 |
|
1.0924 |
| C12 |
2.8689 |
2.5115 |
3.8846 |
5.0327 |
3.5535 |
2.1654 |
2.1589 |
1.5312 |
1.0929 |
1.0932 |
1.0924 |
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Maximum atom distance is 6.0335Å
between atoms Cl4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C5 |
Cl4 |
122.868 |
|
C2 |
C8 |
C12 |
111.870 |
|
C5 |
C2 |
C8 |
122.979 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C5 |
119.349 |
|
H1 |
C2 |
C8 |
117.666 |
|
C2 |
C5 |
H3 |
124.251 |
|
C2 |
C8 |
H6 |
109.793 |
|
C2 |
C8 |
H7 |
108.938 |
|
H3 |
C5 |
Cl4 |
112.881 |
|
H6 |
C8 |
H7 |
106.773 |
|
H6 |
C8 |
C12 |
109.963 |
|
H7 |
C8 |
C12 |
109.364 |
|
C8 |
C12 |
H9 |
110.786 |
|
C8 |
C12 |
H10 |
110.976 |
|
C8 |
C12 |
H11 |
110.709 |
|
H9 |
C12 |
H10 |
107.941 |
|
H9 |
C12 |
H11 |
108.352 |
|
H10 |
C12 |
H11 |
107.964 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.