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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 CH2CClCHCH2 (1,3-Butadiene, 2-chloro-)
1A' CS
1910171554
InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2 INChIKey=YACLQRRMGMJLJV-UHFFFAOYSA-N
B2PLYP/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.3084 |
1.8887 |
0.0000 |
|
-0.7551 |
1.7585 |
0.0000 |
C2 |
0.0000 |
0.5827 |
0.0000 |
|
-0.1406 |
0.5655 |
0.0000 |
C3 |
1.3718 |
0.0768 |
0.0000 |
|
1.3127 |
0.4056 |
0.0000 |
C4 |
1.7537 |
-1.2092 |
0.0000 |
|
1.9937 |
-0.7502 |
0.0000 |
Cl5 |
-1.2956 |
-0.6040 |
0.0000 |
|
-1.1116 |
-0.8988 |
0.0000 |
H6 |
0.4872 |
2.6235 |
0.0000 |
|
-0.1604 |
2.6635 |
0.0000 |
H7 |
-1.3306 |
2.2391 |
0.0000 |
|
-1.8317 |
1.8517 |
0.0000 |
H8 |
2.1252 |
0.8595 |
0.0000 |
|
1.8549 |
1.3469 |
0.0000 |
H9 |
2.8043 |
-1.4688 |
0.0000 |
|
3.0759 |
-0.7486 |
0.0000 |
H10 |
1.0369 |
-2.0197 |
0.0000 |
|
1.4937 |
-1.7097 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
Cl5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.3420 |
2.4711 |
3.7215 |
2.6811 |
1.0829 |
1.0806 |
2.6423 |
4.5784 |
4.1335 |
C2 |
1.3420 |
|
1.4621 |
2.5073 |
1.7569 |
2.0981 |
2.1246 |
2.1431 |
3.4746 |
2.8014 |
C3 |
2.4711 |
1.4621 |
|
1.3415 |
2.7529 |
2.6959 |
3.4610 |
1.0863 |
2.1073 |
2.1231 |
C4 |
3.7215 |
2.5073 |
1.3415 |
| 3.1089 |
4.0365 |
4.6264 |
2.1017 |
1.0821 |
1.0820 |
Cl5 |
2.6811 |
1.7569 |
2.7529 |
3.1089 |
| 3.6871 |
2.8432 |
3.7207 |
4.1901 |
2.7286 |
H6 |
1.0829 |
2.0981 |
2.6959 |
4.0365 |
3.6871 |
| 1.8580 |
2.4072 |
4.7027 |
4.6756 |
H7 |
1.0806 |
2.1246 |
3.4610 |
4.6264 |
2.8432 |
1.8580 |
| 3.7210 |
5.5539 |
4.8726 |
H8 |
2.6423 |
2.1431 |
1.0863 |
2.1017 |
3.7207 |
2.4072 |
3.7210 |
| 2.4253 |
3.0779 |
H9 |
4.5784 |
3.4746 |
2.1073 |
1.0821 |
4.1901 |
4.7027 |
5.5539 |
2.4253 |
| 1.8512 |
H10 |
4.1335 |
2.8014 |
2.1231 |
1.0820 |
2.7286 |
4.6756 |
4.8726 |
3.0779 |
1.8512 |
|
Maximum atom distance is 5.5539Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
123.530 |
|
C1 |
C2 |
Cl5 |
119.201 |
C2 |
C3 |
C4 |
126.786 |
|
C3 |
C2 |
Cl5 |
117.269 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H6 |
119.437 |
|
C2 |
C1 |
H7 |
122.202 |
C2 |
C3 |
H8 |
113.663 |
|
C3 |
C4 |
H9 |
120.422 |
C3 |
C4 |
H10 |
121.969 |
|
C4 |
C3 |
H8 |
119.551 |
H6 |
C1 |
H7 |
118.360 |
|
H9 |
C4 |
H10 |
117.609 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.