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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
HF/CEP-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7865 |
0.8235 |
0.1292 |
|
0.8065 |
0.8122 |
0.0576 |
| C2 |
0.5217 |
0.1477 |
0.4545 |
|
-0.5157 |
0.1976 |
0.4422 |
| C3 |
1.6132 |
0.2572 |
-0.3230 |
|
-1.6082 |
0.2682 |
-0.3382 |
| C4 |
2.9527 |
-0.3841 |
-0.0172 |
|
-2.9610 |
-0.3128 |
0.0243 |
| Cl5 |
-2.1148 |
-0.3935 |
-0.1119 |
|
2.1042 |
-0.4525 |
-0.0853 |
| H6 |
-1.1252 |
1.4583 |
0.9410 |
|
1.1645 |
1.5041 |
0.8125 |
| H7 |
-0.7264 |
1.4010 |
-0.7856 |
|
0.7555 |
1.3126 |
-0.9021 |
| H8 |
0.5518 |
-0.4385 |
1.3640 |
|
-0.5551 |
-0.3098 |
1.3976 |
| H9 |
1.5511 |
0.8385 |
-1.2366 |
|
-1.5371 |
0.7697 |
-1.2974 |
| H10 |
2.9178 |
-0.9508 |
0.9128 |
|
-2.9349 |
-0.8006 |
0.9981 |
| H11 |
3.2439 |
-1.0604 |
-0.8242 |
|
-3.2724 |
-1.0468 |
-0.7226 |
| H12 |
3.7321 |
0.3766 |
0.0692 |
|
-3.7217 |
0.4711 |
0.0493 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
Cl5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5080 |
2.5067 |
3.9320 |
1.8177 |
1.0848 |
1.0835 |
2.2155 |
2.7074 |
4.1814 |
4.5499 |
4.5411 |
| C2 |
1.5080 |
|
1.3445 |
2.5327 |
2.7504 |
2.1603 |
2.1602 |
1.0825 |
2.0968 |
2.6754 |
3.2411 |
3.2415 |
| C3 |
2.5067 |
1.3445 |
|
1.5162 |
3.7902 |
3.2464 |
2.6450 |
2.1110 |
1.0847 |
2.1653 |
2.1556 |
2.1583 |
| C4 |
3.9320 |
2.5327 |
1.5162 |
| 5.0683 |
4.5762 |
4.1608 |
2.7703 |
2.2240 |
1.0896 |
1.0925 |
1.0926 |
| Cl5 |
1.8177 |
2.7504 |
3.7902 |
5.0683 |
| 2.3489 |
2.3668 |
3.0481 |
4.0276 |
5.1660 |
5.4468 |
5.9002 |
| H6 |
1.0848 |
2.1603 |
3.2464 |
4.5762 |
2.3489 |
| 1.7730 |
2.5670 |
3.5056 |
4.7065 |
5.3431 |
5.0522 |
| H7 |
1.0835 |
2.1602 |
2.6450 |
4.1608 |
2.3668 |
1.7730 |
| 3.1046 |
2.3889 |
4.6579 |
4.6715 |
4.6539 |
| H8 |
2.2155 |
1.0825 |
2.1110 |
2.7703 |
3.0481 |
2.5670 |
3.1046 |
| 3.0647 |
2.4625 |
3.5245 |
3.5292 |
| H9 |
2.7074 |
2.0968 |
1.0847 |
2.2240 |
4.0276 |
3.5056 |
2.3889 |
3.0647 |
| 3.1127 |
2.5771 |
2.5836 |
| H10 |
4.1814 |
2.6754 |
2.1653 |
1.0896 |
5.1660 |
4.7065 |
4.6579 |
2.4625 |
3.1127 |
| 1.7707 |
1.7711 |
| H11 |
4.5499 |
3.2411 |
2.1556 |
1.0925 |
5.4468 |
5.3431 |
4.6715 |
3.5245 |
2.5771 |
1.7707 |
| 1.7612 |
| H12 |
4.5411 |
3.2415 |
2.1583 |
1.0926 |
5.9002 |
5.0522 |
4.6539 |
3.5292 |
2.5836 |
1.7711 |
1.7612 |
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Maximum atom distance is 5.9002Å
between atoms Cl5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
122.890 |
|
C2 |
C1 |
Cl5 |
111.253 |
|
C2 |
C3 |
C4 |
124.478 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.618 |
|
C2 |
C1 |
H6 |
111.827 |
|
C2 |
C1 |
H7 |
111.893 |
|
C2 |
C3 |
H9 |
118.965 |
|
C3 |
C2 |
H8 |
120.491 |
|
C3 |
C4 |
H10 |
111.338 |
|
C3 |
C4 |
H11 |
110.384 |
|
C3 |
C4 |
H12 |
110.594 |
|
C4 |
C3 |
H9 |
116.556 |
|
Cl5 |
C1 |
H6 |
105.241 |
|
Cl5 |
C1 |
H7 |
106.579 |
|
H6 |
C1 |
H7 |
109.713 |
|
H10 |
C4 |
H11 |
108.483 |
|
H10 |
C4 |
H12 |
108.510 |
|
H11 |
C4 |
H12 |
107.413 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.