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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
HSEh1PBE/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7712 |
0.8312 |
0.0909 |
|
0.7917 |
0.8163 |
0.0265 |
| C2 |
0.5190 |
0.1997 |
0.4547 |
|
-0.5120 |
0.2460 |
0.4397 |
| C3 |
1.5898 |
0.2184 |
-0.3349 |
|
-1.5854 |
0.2319 |
-0.3465 |
| C4 |
2.9121 |
-0.3830 |
-0.0021 |
|
-2.9205 |
-0.3100 |
0.0336 |
| Cl5 |
-2.0897 |
-0.4036 |
-0.0941 |
|
2.0788 |
-0.4610 |
-0.0685 |
| H6 |
-1.1323 |
1.5108 |
0.8632 |
|
1.1725 |
1.5428 |
0.7449 |
| H7 |
-0.7111 |
1.3591 |
-0.8601 |
|
0.7405 |
1.2730 |
-0.9612 |
| H8 |
0.5616 |
-0.2956 |
1.4229 |
|
-0.5626 |
-0.1743 |
1.4423 |
| H9 |
1.5100 |
0.7091 |
-1.3052 |
|
-1.4978 |
0.6466 |
-1.3511 |
| H10 |
2.9028 |
-0.8566 |
0.9820 |
|
-2.9187 |
-0.7088 |
1.0503 |
| H11 |
3.1934 |
-1.1381 |
-0.7441 |
|
-3.2234 |
-1.1114 |
-0.6492 |
| H12 |
3.7029 |
0.3749 |
-0.0114 |
|
-3.6927 |
0.4644 |
-0.0307 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
Cl5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4818 |
2.4761 |
3.8794 |
1.8158 |
1.0903 |
1.0893 |
2.1955 |
2.6774 |
4.1402 |
4.5048 |
4.4986 |
| C2 |
1.4818 |
|
1.3306 |
2.5050 |
2.7332 |
2.1477 |
2.1415 |
1.0883 |
2.0831 |
2.6602 |
3.2217 |
3.2227 |
| C3 |
2.4761 |
1.3306 |
|
1.4902 |
3.7395 |
3.2428 |
2.6213 |
2.1002 |
1.0903 |
2.1480 |
2.1399 |
2.1435 |
| C4 |
3.8794 |
2.5050 |
1.4902 |
| 5.0027 |
4.5488 |
4.1108 |
2.7500 |
2.2038 |
1.0921 |
1.0955 |
1.0955 |
| Cl5 |
1.8158 |
2.7332 |
3.7395 |
5.0027 |
| 2.3448 |
2.3652 |
3.0565 |
3.9577 |
5.1272 |
5.3734 |
5.8453 |
| H6 |
1.0903 |
2.1477 |
3.2428 |
4.5488 |
2.3448 |
| 1.7804 |
2.5388 |
3.5109 |
4.6798 |
5.3209 |
5.0433 |
| H7 |
1.0893 |
2.1415 |
2.6213 |
4.1108 |
2.3652 |
1.7804 |
| 3.0935 |
2.3568 |
4.6221 |
4.6363 |
4.6014 |
| H8 |
2.1955 |
1.0883 |
2.1002 |
2.7500 |
3.0565 |
2.5388 |
3.0935 |
| 3.0580 |
2.4476 |
3.5117 |
3.5178 |
| H9 |
2.6774 |
2.0831 |
1.0903 |
2.2038 |
3.9577 |
3.5109 |
2.3568 |
3.0580 |
| 3.1021 |
2.5614 |
2.5680 |
| H10 |
4.1402 |
2.6602 |
2.1480 |
1.0921 |
5.1272 |
4.6798 |
4.6221 |
2.4476 |
3.1021 |
| 1.7729 |
1.7730 |
| H11 |
4.5048 |
3.2217 |
2.1399 |
1.0955 |
5.3734 |
5.3209 |
4.6363 |
3.5117 |
2.5614 |
1.7729 |
| 1.7567 |
| H12 |
4.4986 |
3.2227 |
2.1435 |
1.0955 |
5.8453 |
5.0433 |
4.6014 |
3.5178 |
2.5680 |
1.7730 |
1.7567 |
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Maximum atom distance is 5.8453Å
between atoms Cl5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.300 |
|
C2 |
C1 |
Cl5 |
111.559 |
|
C2 |
C3 |
C4 |
125.161 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.516 |
|
C2 |
C1 |
H6 |
112.334 |
|
C2 |
C1 |
H7 |
111.891 |
|
C2 |
C3 |
H9 |
118.396 |
|
C3 |
C2 |
H8 |
120.183 |
|
C3 |
C4 |
H10 |
111.638 |
|
C3 |
C4 |
H11 |
110.777 |
|
C3 |
C4 |
H12 |
111.069 |
|
C4 |
C3 |
H9 |
116.443 |
|
Cl5 |
C1 |
H6 |
104.810 |
|
Cl5 |
C1 |
H7 |
106.303 |
|
H6 |
C1 |
H7 |
109.543 |
|
H10 |
C4 |
H11 |
108.276 |
|
H10 |
C4 |
H12 |
108.290 |
|
H11 |
C4 |
H12 |
106.603 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.