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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
B3PW91/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.3157 |
1.8778 |
0.0000 |
|
-0.7500 |
1.7502 |
0.0000 |
C2 |
0.0000 |
0.5816 |
0.0000 |
|
-0.1373 |
0.5651 |
0.0000 |
C3 |
1.3672 |
0.0793 |
0.0000 |
|
1.3098 |
0.3998 |
0.0000 |
C4 |
1.7552 |
-1.1962 |
0.0000 |
|
1.9879 |
-0.7481 |
0.0000 |
Cl5 |
-1.2908 |
-0.6059 |
0.0000 |
|
-1.1113 |
-0.8935 |
0.0000 |
H6 |
0.4730 |
2.6230 |
0.0000 |
|
-0.1595 |
2.6606 |
0.0000 |
H7 |
-1.3413 |
2.2244 |
0.0000 |
|
-1.8284 |
1.8449 |
0.0000 |
H8 |
2.1189 |
0.8668 |
0.0000 |
|
1.8544 |
1.3425 |
0.0000 |
H9 |
2.8087 |
-1.4537 |
0.0000 |
|
3.0724 |
-0.7496 |
0.0000 |
H10 |
1.0451 |
-2.0158 |
0.0000 |
|
1.4914 |
-1.7122 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
Cl5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.3341 |
2.4631 |
3.7065 |
2.6683 |
1.0851 |
1.0825 |
2.6361 |
4.5673 |
4.1246 |
C2 |
1.3341 |
|
1.4565 |
2.4982 |
1.7539 |
2.0956 |
2.1208 |
2.1380 |
3.4685 |
2.7998 |
C3 |
2.4631 |
1.4565 |
|
1.3333 |
2.7449 |
2.6963 |
3.4550 |
1.0886 |
2.1043 |
2.1198 |
C4 |
3.7065 |
2.4982 |
1.3333 |
| 3.1027 |
4.0287 |
4.6139 |
2.0948 |
1.0845 |
1.0844 |
Cl5 |
2.6683 |
1.7539 |
2.7449 |
3.1027 |
| 3.6793 |
2.8307 |
3.7141 |
4.1863 |
2.7285 |
H6 |
1.0851 |
2.0956 |
2.6963 |
4.0287 |
3.6793 |
| 1.8576 |
2.4069 |
4.6984 |
4.6740 |
H7 |
1.0825 |
2.1208 |
3.4550 |
4.6139 |
2.8307 |
1.8576 |
| 3.7169 |
5.5453 |
4.8656 |
H8 |
2.6361 |
2.1380 |
1.0886 |
2.0948 |
3.7141 |
2.4069 |
3.7169 |
| 2.4208 |
3.0761 |
H9 |
4.5673 |
3.4685 |
2.1043 |
1.0845 |
4.1863 |
4.6984 |
5.5453 |
2.4208 |
| 1.8510 |
H10 |
4.1246 |
2.7998 |
2.1198 |
1.0844 |
2.7285 |
4.6740 |
4.8656 |
3.0761 |
1.8510 |
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Maximum atom distance is 5.5453Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
123.859 |
|
C1 |
C2 |
Cl5 |
118.923 |
C2 |
C3 |
C4 |
127.088 |
|
C3 |
C2 |
Cl5 |
117.219 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H6 |
119.688 |
|
C2 |
C1 |
H7 |
122.359 |
C2 |
C3 |
H8 |
113.497 |
|
C3 |
C4 |
H9 |
120.649 |
C3 |
C4 |
H10 |
122.179 |
|
C4 |
C3 |
H8 |
119.415 |
H6 |
C1 |
H7 |
117.953 |
|
H9 |
C4 |
H10 |
117.172 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.