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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 CH3CClCHCH3 (2-Butene, 2-chloro-, (E)-)
1A' CS
1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3/b3-2+ INChIKey=YTKRILODNOEEPX-NSCUHMNNSA-N
MP2/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1714 |
-1.1287 |
0.0000 |
|
-2.4203 |
-0.3618 |
0.0000 |
| H2 |
-2.6951 |
-0.1718 |
0.0000 |
|
-2.6047 |
0.7134 |
0.0000 |
| H3 |
-2.4967 |
-1.6921 |
0.8809 |
|
-2.9111 |
-0.7889 |
0.8809 |
| H4 |
-2.4967 |
-1.6921 |
-0.8809 |
|
-2.9111 |
-0.7889 |
-0.8809 |
| C5 |
0.0000 |
0.1751 |
0.0000 |
|
0.0569 |
0.1656 |
0.0000 |
| H6 |
-0.1086 |
-1.9044 |
0.0000 |
|
-0.7216 |
-1.7657 |
0.0000 |
| C7 |
-0.6802 |
-0.9789 |
0.0000 |
|
-0.9614 |
-0.7047 |
0.0000 |
| H8 |
-0.1579 |
2.1143 |
0.8828 |
|
0.5378 |
2.0508 |
0.8828 |
| H9 |
-0.1579 |
2.1143 |
-0.8828 |
|
0.5378 |
2.0508 |
-0.8828 |
| C10 |
-0.5163 |
1.5769 |
0.0000 |
|
0.0242 |
1.6592 |
0.0000 |
| Cl11 |
1.7604 |
0.1042 |
0.0000 |
|
1.6987 |
-0.4736 |
0.0000 |
| H12 |
-1.6073 |
1.5948 |
0.0000 |
|
-1.0017 |
2.0305 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
H9 |
C10 |
Cl11 |
H12 |
| C1 |
|
1.0908 |
1.0951 |
1.0951 |
2.5327 |
2.2038 |
1.4987 |
3.9179 |
3.9179 |
3.1717 |
4.1206 |
2.7813 |
| H2 |
1.0908 |
| 1.7682 |
1.7682 |
2.7174 |
3.1132 |
2.1706 |
3.5275 |
3.5275 |
2.7938 |
4.4641 |
2.0747 |
| H3 |
1.0951 |
1.7682 |
| 1.7618 |
3.2397 |
2.5542 |
2.1411 |
4.4675 |
4.8030 |
3.9223 |
4.7038 |
3.5172 |
| H4 |
1.0951 |
1.7682 |
1.7618 |
| 3.2397 |
2.5542 |
2.1411 |
4.8030 |
4.4675 |
3.9223 |
4.7038 |
3.5172 |
| C5 |
2.5327 |
2.7174 |
3.2397 |
3.2397 |
| 2.0823 |
1.3395 |
2.1365 |
2.1365 |
1.4939 |
1.7619 |
2.1445 |
| H6 |
2.2038 |
3.1132 |
2.5542 |
2.5542 |
2.0823 |
|
1.0877 |
4.1148 |
4.1148 |
3.5052 |
2.7437 |
3.8066 |
| C7 |
1.4987 |
2.1706 |
2.1411 |
2.1411 |
1.3395 |
1.0877 |
| 3.2588 |
3.2588 |
2.5611 |
2.6702 |
2.7356 |
| H8 |
3.9179 |
3.5275 |
4.4675 |
4.8030 |
2.1365 |
4.1148 |
3.2588 |
| 1.7655 |
1.0938 |
2.9154 |
1.7748 |
| H9 |
3.9179 |
3.5275 |
4.8030 |
4.4675 |
2.1365 |
4.1148 |
3.2588 |
1.7655 |
|
1.0938 |
2.9154 |
1.7748 |
| C10 |
3.1717 |
2.7938 |
3.9223 |
3.9223 |
1.4939 |
3.5052 |
2.5611 |
1.0938 |
1.0938 |
| 2.7116 |
1.0911 |
| Cl11 |
4.1206 |
4.4641 |
4.7038 |
4.7038 |
1.7619 |
2.7437 |
2.6702 |
2.9154 |
2.9154 |
2.7116 |
| 3.6828 |
| H12 |
2.7813 |
2.0747 |
3.5172 |
3.5172 |
2.1445 |
3.8066 |
2.7356 |
1.7748 |
1.7748 |
1.0911 |
3.6828 |
|
Maximum atom distance is 4.8030Å
between atoms H3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C7 |
C5 |
126.251 |
|
C7 |
C5 |
C10 |
129.265 |
|
C7 |
C5 |
Cl11 |
118.209 |
|
C10 |
C5 |
Cl11 |
112.526 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C7 |
H6 |
115.963 |
|
H2 |
C1 |
H3 |
107.978 |
|
H2 |
C1 |
H4 |
107.978 |
|
H2 |
C1 |
C7 |
112.960 |
|
H3 |
C1 |
H4 |
107.103 |
|
H3 |
C1 |
C7 |
110.305 |
|
H4 |
C1 |
C7 |
110.305 |
|
C5 |
C7 |
H6 |
117.786 |
|
C5 |
C10 |
H8 |
110.346 |
|
C5 |
C10 |
H9 |
110.346 |
|
C5 |
C10 |
H12 |
111.155 |
|
H8 |
C10 |
H9 |
107.614 |
|
H8 |
C10 |
H12 |
108.641 |
|
H9 |
C10 |
H12 |
108.641 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.