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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
HF/3-21G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.3041 |
1.8667 |
0.0000 |
|
-0.7045 |
1.7552 |
0.0000 |
C2 |
0.0000 |
0.5859 |
0.0000 |
|
-0.1280 |
0.5717 |
0.0000 |
C3 |
1.3771 |
0.0761 |
0.0000 |
|
1.3272 |
0.3751 |
0.0000 |
C4 |
1.7467 |
-1.1889 |
0.0000 |
|
1.9642 |
-0.7786 |
0.0000 |
Cl5 |
-1.2953 |
-0.6035 |
0.0000 |
|
-1.1322 |
-0.8719 |
0.0000 |
H6 |
0.4731 |
2.6059 |
0.0000 |
|
-0.1076 |
2.6463 |
0.0000 |
H7 |
-1.3165 |
2.2136 |
0.0000 |
|
-1.7683 |
1.8726 |
0.0000 |
H8 |
2.1204 |
0.8523 |
0.0000 |
|
1.8830 |
1.2949 |
0.0000 |
H9 |
2.7851 |
-1.4562 |
0.0000 |
|
3.0359 |
-0.8126 |
0.0000 |
H10 |
1.0401 |
-1.9939 |
0.0000 |
|
1.4506 |
-1.7186 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
Cl5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.3164 |
2.4561 |
3.6800 |
2.6616 |
1.0727 |
1.0702 |
2.6281 |
4.5370 |
4.0879 |
C2 |
1.3164 |
|
1.4684 |
2.4901 |
1.7585 |
2.0747 |
2.0935 |
2.1371 |
3.4535 |
2.7816 |
C3 |
2.4561 |
1.4684 |
|
1.3179 |
2.7575 |
2.6865 |
3.4387 |
1.0747 |
2.0810 |
2.0972 |
C4 |
3.6800 |
2.4901 |
1.3179 |
| 3.0978 |
4.0028 |
4.5782 |
2.0751 |
1.0723 |
1.0711 |
Cl5 |
2.6616 |
1.7585 |
2.7575 |
3.0978 |
| 3.6644 |
2.8172 |
3.7130 |
4.1685 |
2.7180 |
H6 |
1.0727 |
2.0747 |
2.6865 |
4.0028 |
3.6644 |
| 1.8321 |
2.4059 |
4.6740 |
4.6347 |
H7 |
1.0702 |
2.0935 |
3.4387 |
4.5782 |
2.8172 |
1.8321 |
| 3.6966 |
5.5037 |
4.8226 |
H8 |
2.6281 |
2.1371 |
1.0747 |
2.0751 |
3.7130 |
2.4059 |
3.6966 |
| 2.4023 |
3.0444 |
H9 |
4.5370 |
3.4535 |
2.0810 |
1.0723 |
4.1685 |
4.6740 |
5.5037 |
2.4023 |
| 1.8259 |
H10 |
4.0879 |
2.7816 |
2.0972 |
1.0711 |
2.7180 |
4.6347 |
4.8226 |
3.0444 |
1.8259 |
|
Maximum atom distance is 5.5037Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
123.671 |
|
C1 |
C2 |
Cl5 |
119.203 |
C2 |
C3 |
C4 |
126.602 |
|
C3 |
C2 |
Cl5 |
117.127 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H6 |
120.210 |
|
C2 |
C1 |
H7 |
122.274 |
C2 |
C3 |
H8 |
113.443 |
|
C3 |
C4 |
H9 |
120.725 |
C3 |
C4 |
H10 |
122.439 |
|
C4 |
C3 |
H8 |
119.954 |
H6 |
C1 |
H7 |
117.517 |
|
H9 |
C4 |
H10 |
116.836 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.