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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
CID/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7788 |
0.8132 |
0.1257 |
|
0.7988 |
0.8012 |
0.0604 |
| C2 |
0.5174 |
0.1523 |
0.4470 |
|
-0.5116 |
0.1990 |
0.4353 |
| C3 |
1.5954 |
0.2499 |
-0.3192 |
|
-1.5903 |
0.2636 |
-0.3334 |
| C4 |
2.9191 |
-0.3796 |
-0.0161 |
|
-2.9275 |
-0.3080 |
0.0210 |
| Cl5 |
-2.0929 |
-0.3907 |
-0.1095 |
|
2.0823 |
-0.4492 |
-0.0845 |
| H6 |
-1.1119 |
1.4604 |
0.9313 |
|
1.1512 |
1.5003 |
0.8127 |
| H7 |
-0.7128 |
1.3932 |
-0.7887 |
|
0.7427 |
1.3102 |
-0.8960 |
| H8 |
0.5464 |
-0.4233 |
1.3642 |
|
-0.5503 |
-0.3032 |
1.3943 |
| H9 |
1.5363 |
0.8222 |
-1.2392 |
|
-1.5215 |
0.7615 |
-1.2950 |
| H10 |
2.8867 |
-0.9376 |
0.9177 |
|
-2.9043 |
-0.7928 |
0.9951 |
| H11 |
3.2135 |
-1.0636 |
-0.8128 |
|
-3.2420 |
-1.0441 |
-0.7196 |
| H12 |
3.7016 |
0.3759 |
0.0639 |
|
-3.6910 |
0.4704 |
0.0445 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
Cl5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4901 |
2.4803 |
3.8881 |
1.7976 |
1.0858 |
1.0849 |
2.1953 |
2.6875 |
4.1386 |
4.5102 |
4.5021 |
| C2 |
1.4901 |
|
1.3261 |
2.5031 |
2.7236 |
2.1449 |
2.1402 |
1.0833 |
2.0809 |
2.6500 |
3.2147 |
3.2149 |
| C3 |
2.4803 |
1.3261 |
|
1.4968 |
3.7493 |
3.2185 |
2.6182 |
2.0947 |
1.0851 |
2.1465 |
2.1418 |
2.1445 |
| C4 |
3.8881 |
2.5031 |
1.4968 |
| 5.0128 |
4.5313 |
4.1146 |
2.7453 |
2.2028 |
1.0882 |
1.0905 |
1.0906 |
| Cl5 |
1.7976 |
2.7236 |
3.7493 |
5.0128 |
| 2.3393 |
2.3555 |
3.0230 |
3.9898 |
5.1137 |
5.3949 |
5.8475 |
| H6 |
1.0858 |
2.1449 |
3.2185 |
4.5313 |
2.3393 |
| 1.7670 |
2.5468 |
3.4830 |
4.6625 |
5.3030 |
5.0098 |
| H7 |
1.0849 |
2.1402 |
2.6182 |
4.1146 |
2.3555 |
1.7670 |
| 3.0855 |
2.3638 |
4.6152 |
4.6317 |
4.6096 |
| H8 |
2.1953 |
1.0833 |
2.0947 |
2.7453 |
3.0230 |
2.5468 |
3.0855 |
| 3.0511 |
2.4373 |
3.5018 |
3.5049 |
| H9 |
2.6875 |
2.0809 |
1.0851 |
2.2028 |
3.9898 |
3.4830 |
2.3638 |
3.0511 |
| 3.0939 |
2.5595 |
2.5662 |
| H10 |
4.1386 |
2.6500 |
2.1465 |
1.0882 |
5.1137 |
4.6625 |
4.6152 |
2.4373 |
3.0939 |
| 1.7656 |
1.7659 |
| H11 |
4.5102 |
3.2147 |
2.1418 |
1.0905 |
5.3949 |
5.3030 |
4.6317 |
3.5018 |
2.5595 |
1.7656 |
| 1.7548 |
| H12 |
4.5021 |
3.2149 |
2.1445 |
1.0906 |
5.8475 |
5.0098 |
4.6096 |
3.5049 |
2.5662 |
1.7659 |
1.7548 |
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Maximum atom distance is 5.8475Å
between atoms Cl5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.357 |
|
C2 |
C1 |
Cl5 |
111.535 |
|
C2 |
C3 |
C4 |
124.812 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.203 |
|
C2 |
C1 |
H6 |
111.795 |
|
C2 |
C1 |
H7 |
111.466 |
|
C2 |
C3 |
H9 |
118.978 |
|
C3 |
C2 |
H8 |
120.438 |
|
C3 |
C4 |
H10 |
111.287 |
|
C3 |
C4 |
H11 |
110.770 |
|
C3 |
C4 |
H12 |
110.975 |
|
C4 |
C3 |
H9 |
116.210 |
|
Cl5 |
C1 |
H6 |
105.783 |
|
Cl5 |
C1 |
H7 |
106.994 |
|
H6 |
C1 |
H7 |
108.991 |
|
H10 |
C4 |
H11 |
108.258 |
|
H10 |
C4 |
H12 |
108.277 |
|
H11 |
C4 |
H12 |
107.123 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.