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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 CH2ClCHCHCH3 (2-Butene, 1-chloro-)
1A C1
1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3 INChIKey=YTKRILODNOEEPX-UHFFFAOYSA-N
B3LYP/LANL2DZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7482 |
0.8962 |
0.0418 |
|
0.7693 |
0.8781 |
-0.0427 |
| C2 |
0.5434 |
0.2768 |
0.4540 |
|
-0.5342 |
0.3299 |
0.4288 |
| C3 |
1.6181 |
0.1847 |
-0.3623 |
|
-1.6153 |
0.1895 |
-0.3720 |
| C4 |
2.9495 |
-0.4132 |
0.0222 |
|
-2.9582 |
-0.3388 |
0.0701 |
| Cl5 |
-2.1381 |
-0.4326 |
-0.0694 |
|
2.1270 |
-0.4880 |
-0.0372 |
| H6 |
-1.1487 |
1.5998 |
0.7732 |
|
1.1903 |
1.6356 |
0.6202 |
| H7 |
-0.7142 |
1.3411 |
-0.9537 |
|
0.7401 |
1.2313 |
-1.0744 |
| H8 |
0.5948 |
-0.1111 |
1.4711 |
|
-0.5889 |
0.0375 |
1.4772 |
| H9 |
1.5357 |
0.5650 |
-1.3836 |
|
-1.5298 |
0.4732 |
-1.4240 |
| H10 |
2.9468 |
-0.7709 |
1.0581 |
|
-2.9580 |
-0.6008 |
1.1343 |
| H11 |
3.1983 |
-1.2600 |
-0.6335 |
|
-3.2306 |
-1.2356 |
-0.5049 |
| H12 |
3.7592 |
0.3226 |
-0.0865 |
|
-3.7510 |
0.4031 |
-0.1024 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
Cl5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4906 |
2.5038 |
3.9227 |
1.9260 |
1.0910 |
1.0909 |
2.2048 |
2.7125 |
4.1792 |
4.5476 |
4.5456 |
| C2 |
1.4906 |
|
1.3527 |
2.5400 |
2.8227 |
2.1714 |
2.1670 |
1.0897 |
2.1082 |
2.6905 |
3.2547 |
3.2612 |
| C3 |
2.5038 |
1.3527 |
|
1.5093 |
3.8178 |
3.3086 |
2.6696 |
2.1203 |
1.0929 |
2.1671 |
2.1582 |
2.1632 |
| C4 |
3.9227 |
2.5400 |
1.5093 |
| 5.0885 |
4.6272 |
4.1776 |
2.7812 |
2.2208 |
1.0960 |
1.0995 |
1.0994 |
| Cl5 |
1.9260 |
2.8227 |
3.8178 |
5.0885 |
| 2.4123 |
2.4403 |
3.1536 |
4.0273 |
5.2194 |
5.4296 |
5.9455 |
| H6 |
1.0910 |
2.1714 |
3.3086 |
4.6272 |
2.4123 |
| 1.7994 |
2.5404 |
3.5956 |
4.7407 |
5.3901 |
5.1437 |
| H7 |
1.0909 |
2.1670 |
2.6696 |
4.1776 |
2.4403 |
1.7994 |
| 3.1148 |
2.4185 |
4.6809 |
4.7092 |
4.6691 |
| H8 |
2.2048 |
1.0897 |
2.1203 |
2.7812 |
3.1536 |
2.5404 |
3.1148 |
| 3.0809 |
2.4774 |
3.5394 |
3.5535 |
| H9 |
2.7125 |
2.1082 |
1.0929 |
2.2208 |
4.0273 |
3.5956 |
2.4185 |
3.0809 |
| 3.1206 |
2.5802 |
2.5856 |
| H10 |
4.1792 |
2.6905 |
2.1671 |
1.0960 |
5.2194 |
4.7407 |
4.6809 |
2.4774 |
3.1206 |
| 1.7788 |
1.7793 |
| H11 |
4.5476 |
3.2547 |
2.1582 |
1.0995 |
5.4296 |
5.3901 |
4.7092 |
3.5394 |
2.5802 |
1.7788 |
| 1.7659 |
| H12 |
4.5456 |
3.2612 |
2.1632 |
1.0994 |
5.9455 |
5.1437 |
4.6691 |
3.5535 |
2.5856 |
1.7793 |
1.7659 |
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Maximum atom distance is 5.9455Å
between atoms Cl5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.355 |
|
C2 |
C1 |
Cl5 |
110.771 |
|
C2 |
C3 |
C4 |
125.034 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.545 |
|
C2 |
C1 |
H6 |
113.613 |
|
C2 |
C1 |
H7 |
113.254 |
|
C2 |
C3 |
H9 |
118.708 |
|
C3 |
C2 |
H8 |
120.100 |
|
C3 |
C4 |
H10 |
111.589 |
|
C3 |
C4 |
H11 |
110.658 |
|
C3 |
C4 |
H12 |
111.064 |
|
C4 |
C3 |
H9 |
116.257 |
|
Cl5 |
C1 |
H6 |
102.634 |
|
Cl5 |
C1 |
H7 |
104.549 |
|
H6 |
C1 |
H7 |
111.111 |
|
H10 |
C4 |
H11 |
108.230 |
|
H10 |
C4 |
H12 |
108.285 |
|
H11 |
C4 |
H12 |
106.841 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.