|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CHClCHCH2CH3 ((E)-1-Chloro-1-butene)
1A C1
1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h3-4H,2H2,1H3/b4-3+ INChIKey=DUDKKPVINWLFBI-ONEGZZNKSA-N
HF/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.2606 |
-0.8105 |
1.0999 |
|
-0.2648 |
-0.6728 |
1.1882 |
| C2 |
0.3899 |
0.0005 |
0.4071 |
|
-0.3885 |
0.0523 |
0.4051 |
| H3 |
-0.6140 |
1.2529 |
-0.9420 |
|
0.6231 |
1.1271 |
-1.0842 |
| Cl4 |
-2.2486 |
-0.1945 |
-0.0248 |
|
2.2465 |
-0.2188 |
-0.0066 |
| C5 |
-0.6533 |
0.4513 |
-0.2362 |
|
0.6569 |
0.4138 |
-0.2891 |
| H6 |
1.7548 |
1.3815 |
-0.4614 |
|
-1.7427 |
1.3353 |
-0.6170 |
| H7 |
2.1264 |
0.9332 |
1.1772 |
|
-2.1132 |
1.0867 |
1.0638 |
| C8 |
1.7773 |
0.5444 |
0.2256 |
|
-1.7711 |
0.5851 |
0.1637 |
| H9 |
3.7594 |
-0.1002 |
-0.3627 |
|
-3.7614 |
-0.1041 |
-0.3403 |
| H10 |
2.8131 |
-1.3534 |
0.4107 |
|
-2.8249 |
-1.2671 |
0.5731 |
| H11 |
2.4654 |
-0.8928 |
-1.2423 |
|
-2.4782 |
-1.0078 |
-1.1233 |
| C12 |
2.7627 |
-0.5137 |
-0.2727 |
|
-2.7685 |
-0.5142 |
-0.2044 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
Cl4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
H11 |
C12 |
| H1 |
|
1.0744 |
3.0319 |
2.8179 |
2.0525 |
3.0782 |
2.5549 |
2.2138 |
3.8582 |
2.6991 |
3.2178 |
2.8693 |
| C2 |
1.0744 |
| 2.0968 |
2.6807 |
1.3059 |
2.1271 |
2.1162 |
1.5012 |
3.4578 |
2.7757 |
2.7976 |
2.5212 |
| H3 |
3.0319 |
2.0968 |
| 2.3681 |
1.0687 |
2.4206 |
3.4789 |
2.7538 |
4.6145 |
4.5131 |
3.7653 |
3.8693 |
| Cl4 |
2.8179 |
2.6807 |
2.3681 |
| 1.7340 |
4.3245 |
4.6751 |
4.1008 |
6.0183 |
5.2109 |
4.9185 |
5.0276 |
| C5 |
2.0525 |
1.3059 |
1.0687 |
1.7340 |
| 2.5913 |
3.1554 |
2.4758 |
4.4488 |
3.9612 |
3.5419 |
3.5499 |
| H6 |
3.0782 |
2.1271 |
2.4206 |
4.3245 |
2.5913 |
| 1.7390 |
1.0831 |
2.4947 |
3.0594 |
2.5075 |
2.1548 |
| H7 |
2.5549 |
2.1162 |
3.4789 |
4.6751 |
3.1554 |
1.7390 |
|
1.0856 |
2.4710 |
2.5075 |
3.0502 |
2.1449 |
| C8 |
2.2138 |
1.5012 |
2.7538 |
4.1008 |
2.4758 |
1.0831 |
1.0856 |
| 2.1657 |
2.1700 |
2.1666 |
1.5293 |
| H9 |
3.8582 |
3.4578 |
4.6145 |
6.0183 |
4.4488 |
2.4947 |
2.4710 |
2.1657 |
| 1.7505 |
1.7540 |
1.0829 |
| H10 |
2.6991 |
2.7757 |
4.5131 |
5.2109 |
3.9612 |
3.0594 |
2.5075 |
2.1700 |
1.7505 |
| 1.7508 |
1.0838 |
| H11 |
3.2178 |
2.7976 |
3.7653 |
4.9185 |
3.5419 |
2.5075 |
3.0502 |
2.1666 |
1.7540 |
1.7508 |
|
1.0827 |
| C12 |
2.8693 |
2.5212 |
3.8693 |
5.0276 |
3.5499 |
2.1548 |
2.1449 |
1.5293 |
1.0829 |
1.0838 |
1.0827 |
|
Maximum atom distance is 6.0183Å
between atoms Cl4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C5 |
Cl4 |
123.113 |
|
C2 |
C8 |
C12 |
112.592 |
|
C5 |
C2 |
C8 |
123.612 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C5 |
118.822 |
|
H1 |
C2 |
C8 |
117.564 |
|
C2 |
C5 |
H3 |
123.707 |
|
C2 |
C8 |
H6 |
109.729 |
|
C2 |
C8 |
H7 |
108.716 |
|
H3 |
C5 |
Cl4 |
113.179 |
|
H6 |
C8 |
H7 |
106.611 |
|
H6 |
C8 |
C12 |
109.967 |
|
H7 |
C8 |
C12 |
109.036 |
|
C8 |
C12 |
H9 |
110.852 |
|
C8 |
C12 |
H10 |
111.136 |
|
C8 |
C12 |
H11 |
110.925 |
|
H9 |
C12 |
H10 |
107.785 |
|
H9 |
C12 |
H11 |
108.181 |
|
H10 |
C12 |
H11 |
107.825 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.