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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 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
B1B95/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1708 |
-1.1173 |
0.0000 |
|
2.4012 |
0.4418 |
0.0000 |
| H2 |
-2.6952 |
-0.1615 |
0.0000 |
|
2.6268 |
-0.6248 |
0.0000 |
| H3 |
-2.5005 |
-1.6810 |
0.8788 |
|
2.8797 |
0.8861 |
0.8788 |
| H4 |
-2.5005 |
-1.6810 |
-0.8788 |
|
2.8797 |
0.8861 |
-0.8788 |
| C5 |
0.0000 |
0.1734 |
0.0000 |
|
-0.0502 |
-0.1660 |
0.0000 |
| H6 |
-0.1118 |
-1.8964 |
0.0000 |
|
0.6554 |
1.7830 |
0.0000 |
| C7 |
-0.6831 |
-0.9724 |
0.0000 |
|
0.9351 |
0.7333 |
0.0000 |
| H8 |
-0.1534 |
2.1127 |
0.8812 |
|
-0.4642 |
-2.0668 |
0.8812 |
| H9 |
-0.1534 |
2.1127 |
-0.8812 |
|
-0.4642 |
-2.0668 |
-0.8812 |
| C10 |
-0.5117 |
1.5735 |
0.0000 |
|
0.0348 |
-1.6543 |
0.0000 |
| Cl11 |
1.7594 |
0.0973 |
0.0000 |
|
-1.7124 |
0.4156 |
0.0000 |
| H12 |
-1.6016 |
1.5959 |
0.0000 |
|
1.0717 |
-1.9908 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
H9 |
C10 |
Cl11 |
H12 |
| C1 |
|
1.0902 |
1.0949 |
1.0949 |
2.5256 |
2.2015 |
1.4948 |
3.9090 |
3.9090 |
3.1612 |
4.1136 |
2.7722 |
| H2 |
1.0902 |
| 1.7661 |
1.7661 |
2.7160 |
3.1119 |
2.1694 |
3.5228 |
3.5228 |
2.7890 |
4.4622 |
2.0699 |
| H3 |
1.0949 |
1.7661 |
| 1.7576 |
3.2348 |
2.5543 |
2.1395 |
4.4611 |
4.7958 |
3.9141 |
4.6991 |
3.5098 |
| H4 |
1.0949 |
1.7661 |
1.7576 |
| 3.2348 |
2.5543 |
2.1395 |
4.7958 |
4.4611 |
3.9141 |
4.6991 |
3.5098 |
| C5 |
2.5256 |
2.7160 |
3.2348 |
3.2348 |
| 2.0728 |
1.3340 |
2.1357 |
2.1357 |
1.4907 |
1.7611 |
2.1421 |
| H6 |
2.2015 |
3.1119 |
2.5543 |
2.5543 |
2.0728 |
|
1.0864 |
4.1051 |
4.1051 |
3.4929 |
2.7343 |
3.7968 |
| C7 |
1.4948 |
2.1694 |
2.1395 |
2.1395 |
1.3340 |
1.0864 |
| 3.2519 |
3.2519 |
2.5517 |
2.6665 |
2.7275 |
| H8 |
3.9090 |
3.5228 |
4.4611 |
4.7958 |
2.1357 |
4.1051 |
3.2519 |
| 1.7625 |
1.0935 |
2.9150 |
1.7723 |
| H9 |
3.9090 |
3.5228 |
4.7958 |
4.4611 |
2.1357 |
4.1051 |
3.2519 |
1.7625 |
|
1.0935 |
2.9150 |
1.7723 |
| C10 |
3.1612 |
2.7890 |
3.9141 |
3.9141 |
1.4907 |
3.4929 |
2.5517 |
1.0935 |
1.0935 |
| 2.7087 |
1.0901 |
| Cl11 |
4.1136 |
4.4622 |
4.6991 |
4.6991 |
1.7611 |
2.7343 |
2.6665 |
2.9150 |
2.9150 |
2.7087 |
| 3.6799 |
| H12 |
2.7722 |
2.0699 |
3.5098 |
3.5098 |
2.1421 |
3.7968 |
2.7275 |
1.7723 |
1.7723 |
1.0901 |
3.6799 |
|
Maximum atom distance is 4.7958Å
between atoms H3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C7 |
C5 |
126.367 |
|
C7 |
C5 |
C10 |
129.122 |
|
C7 |
C5 |
Cl11 |
118.327 |
|
C10 |
C5 |
Cl11 |
112.551 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C7 |
H6 |
116.163 |
|
H2 |
C1 |
H3 |
107.853 |
|
H2 |
C1 |
H4 |
107.853 |
|
H2 |
C1 |
C7 |
113.189 |
|
H3 |
C1 |
H4 |
106.768 |
|
H3 |
C1 |
C7 |
110.461 |
|
H4 |
C1 |
C7 |
110.461 |
|
C5 |
C7 |
H6 |
117.469 |
|
C5 |
C10 |
H8 |
110.528 |
|
C5 |
C10 |
H9 |
110.528 |
|
C5 |
C10 |
H12 |
111.249 |
|
H8 |
C10 |
H9 |
107.394 |
|
H8 |
C10 |
H12 |
108.513 |
|
H9 |
C10 |
H12 |
108.513 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.