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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
B3PW91/STO-3G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.3581 |
1.9045 |
0.0000 |
|
-0.7329 |
1.7939 |
0.0000 |
C2 |
0.0000 |
0.6079 |
0.0000 |
|
-0.1219 |
0.5956 |
0.0000 |
C3 |
1.4041 |
0.1133 |
0.0000 |
|
1.3528 |
0.3926 |
0.0000 |
C4 |
1.7803 |
-1.1729 |
0.0000 |
|
1.9794 |
-0.7919 |
0.0000 |
Cl5 |
-1.2941 |
-0.6531 |
0.0000 |
|
-1.1369 |
-0.8994 |
0.0000 |
H6 |
0.4124 |
2.6839 |
0.0000 |
|
-0.1343 |
2.7121 |
0.0000 |
H7 |
-1.4048 |
2.2246 |
0.0000 |
|
-1.8225 |
1.8976 |
0.0000 |
H8 |
2.1540 |
0.9170 |
0.0000 |
|
1.9263 |
1.3304 |
0.0000 |
H9 |
2.8386 |
-1.4566 |
0.0000 |
|
3.0731 |
-0.8577 |
0.0000 |
H10 |
1.0429 |
-1.9836 |
0.0000 |
|
1.4196 |
-1.7341 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
Cl5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.3451 |
2.5127 |
3.7474 |
2.7234 |
1.0960 |
1.0946 |
2.6993 |
4.6385 |
4.1328 |
C2 |
1.3451 |
|
1.4887 |
2.5181 |
1.8069 |
2.1165 |
2.1418 |
2.1761 |
3.5100 |
2.7935 |
C3 |
2.5127 |
1.4887 |
|
1.3401 |
2.8050 |
2.7552 |
3.5139 |
1.0992 |
2.1266 |
2.1278 |
C4 |
3.7474 |
2.5181 |
1.3401 |
| 3.1180 |
4.0921 |
4.6570 |
2.1230 |
1.0957 |
1.0959 |
Cl5 |
2.7234 |
1.8069 |
2.8050 |
3.1180 |
| 3.7480 |
2.8798 |
3.7888 |
4.2101 |
2.6892 |
H6 |
1.0960 |
2.1165 |
2.7552 |
4.0921 |
3.7480 |
| 1.8744 |
2.4810 |
4.7990 |
4.7098 |
H7 |
1.0946 |
2.1418 |
3.5139 |
4.6570 |
2.8798 |
1.8744 |
| 3.7915 |
5.6177 |
4.8683 |
H8 |
2.6993 |
2.1761 |
1.0992 |
2.1230 |
3.7888 |
2.4810 |
3.7915 |
| 2.4703 |
3.1061 |
H9 |
4.6385 |
3.5100 |
2.1266 |
1.0957 |
4.2101 |
4.7990 |
5.6177 |
2.4703 |
| 1.8714 |
H10 |
4.1328 |
2.7935 |
2.1278 |
1.0959 |
2.6892 |
4.7098 |
4.8683 |
3.1061 |
1.8714 |
|
Maximum atom distance is 5.6177Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
124.848 |
|
C1 |
C2 |
Cl5 |
118.816 |
C2 |
C3 |
C4 |
125.709 |
|
C3 |
C2 |
Cl5 |
116.336 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H6 |
119.887 |
|
C2 |
C1 |
H7 |
122.448 |
C2 |
C3 |
H8 |
113.612 |
|
C3 |
C4 |
H9 |
121.313 |
C3 |
C4 |
H10 |
121.409 |
|
C4 |
C3 |
H8 |
120.678 |
H6 |
C1 |
H7 |
117.665 |
|
H9 |
C4 |
H10 |
117.279 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.