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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 C4H8Cl2 (Butane, 1,3-dichloro-)
1A C1
1910171554
InChI=1S/C4H8Cl2/c1-4(6)2-3-5/h4H,2-3H2,1H3 INChIKey=QBGVARBIQGHVKR-UHFFFAOYSA-N
HF/6-311+G(3df,2p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1606 |
1.5195 |
-0.0947 |
|
2.2152 |
1.4373 |
-0.1137 |
| H2 |
-2.2028 |
1.5503 |
-1.1758 |
|
2.2611 |
1.4482 |
-1.1951 |
| H3 |
-3.1588 |
1.3493 |
0.2831 |
|
3.2056 |
1.2369 |
0.2698 |
| H4 |
-1.8163 |
2.4833 |
0.2645 |
|
1.9058 |
2.4189 |
0.2282 |
| C5 |
-1.2106 |
0.4346 |
0.3785 |
|
1.2249 |
0.3962 |
0.3748 |
| H6 |
-1.2089 |
0.3893 |
1.4573 |
|
1.2190 |
0.3692 |
1.4542 |
| Cl7 |
-1.8528 |
-1.1778 |
-0.1362 |
|
1.8085 |
-1.2472 |
-0.1109 |
| C8 |
0.2065 |
0.6327 |
-0.1435 |
|
-0.1827 |
0.6373 |
-0.1547 |
| H9 |
0.5151 |
1.6354 |
0.1318 |
|
-0.4549 |
1.6552 |
0.1028 |
| H10 |
0.2074 |
0.5800 |
-1.2248 |
|
-0.1831 |
0.5665 |
-1.2350 |
| C11 |
1.2062 |
-0.3600 |
0.4220 |
|
-1.2196 |
-0.3083 |
0.4243 |
| H12 |
1.2363 |
-0.3245 |
1.4995 |
|
-1.2510 |
-0.2535 |
1.5010 |
| H13 |
0.9999 |
-1.3668 |
0.1056 |
|
-1.0497 |
-1.3272 |
0.1256 |
| Cl14 |
2.8633 |
0.0215 |
-0.1412 |
|
-2.8602 |
0.1243 |
-0.1500 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
Cl7 |
C8 |
H9 |
H10 |
C11 |
H12 |
H13 |
Cl14 |
| C1 |
|
1.0824 |
1.0809 |
1.0846 |
1.5177 |
2.1429 |
2.7151 |
2.5282 |
2.6878 |
2.7870 |
3.8904 |
4.1810 |
4.2848 |
5.2427 |
| H2 |
1.0824 |
| 1.7558 |
1.7591 |
2.1553 |
3.0445 |
2.9403 |
2.7771 |
3.0173 |
2.5987 |
4.2218 |
4.7434 |
4.5176 |
5.3920 |
| H3 |
1.0809 |
1.7558 |
| 1.7575 |
2.1543 |
2.4703 |
2.8753 |
3.4671 |
3.6882 |
3.7679 |
4.6898 |
4.8578 |
4.9702 |
6.1813 |
| H4 |
1.0846 |
1.7591 |
1.7575 |
| 2.1393 |
2.4852 |
3.6831 |
2.7718 |
2.4843 |
3.1521 |
4.1527 |
4.3275 |
4.7728 |
5.3032 |
| C5 |
1.5177 |
2.1553 |
2.1543 |
2.1393 |
|
1.0797 |
1.8103 |
1.5231 |
2.1168 |
2.1454 |
2.5445 |
2.7965 |
2.8646 |
4.1276 |
| H6 |
2.1429 |
3.0445 |
2.4703 |
2.4852 |
1.0797 |
| 2.3258 |
2.1506 |
2.5064 |
3.0391 |
2.7325 |
2.5477 |
3.1289 |
4.3902 |
| Cl7 |
2.7151 |
2.9403 |
2.8753 |
3.6831 |
1.8103 |
2.3258 |
| 2.7420 |
3.6868 |
2.9188 |
3.2152 |
3.5981 |
2.8691 |
4.8662 |
| C8 |
2.5282 |
2.7771 |
3.4671 |
2.7718 |
1.5231 |
2.1506 |
2.7420 |
|
1.0847 |
1.0826 |
1.5181 |
2.1625 |
2.1655 |
2.7262 |
| H9 |
2.6878 |
3.0173 |
3.6882 |
2.4843 |
2.1168 |
2.5064 |
3.6868 |
1.0847 |
| 1.7461 |
2.1316 |
2.4964 |
3.0412 |
2.8624 |
| H10 |
2.7870 |
2.5987 |
3.7679 |
3.1521 |
2.1454 |
3.0391 |
2.9188 |
1.0826 |
1.7461 |
| 2.1431 |
3.0494 |
2.4876 |
2.9223 |
| C11 |
3.8904 |
4.2218 |
4.6898 |
4.1527 |
2.5445 |
2.7325 |
3.2152 |
1.5181 |
2.1316 |
2.1431 |
|
1.0785 |
1.0753 |
1.7913 |
| H12 |
4.1810 |
4.7434 |
4.8578 |
4.3275 |
2.7965 |
2.5477 |
3.5981 |
2.1625 |
2.4964 |
3.0494 |
1.0785 |
| 1.7565 |
2.3363 |
| H13 |
4.2848 |
4.5176 |
4.9702 |
4.7728 |
2.8646 |
3.1289 |
2.8691 |
2.1655 |
3.0412 |
2.4876 |
1.0753 |
1.7565 |
| 2.3368 |
| Cl14 |
5.2427 |
5.3920 |
6.1813 |
5.3032 |
4.1276 |
4.3902 |
4.8662 |
2.7262 |
2.8624 |
2.9223 |
1.7913 |
2.3363 |
2.3368 |
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Maximum atom distance is 6.1813Å
between atoms H3 and Cl14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
Cl7 |
109.027 |
|
C1 |
C5 |
C8 |
112.491 |
|
C5 |
C8 |
C11 |
113.579 |
|
Cl7 |
C5 |
C8 |
110.391 |
|
C8 |
C11 |
Cl14 |
110.662 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
110.030 |
|
H2 |
C1 |
H3 |
108.514 |
|
H2 |
C1 |
H4 |
108.541 |
|
H2 |
C1 |
C5 |
110.865 |
|
H3 |
C1 |
H4 |
108.505 |
|
H3 |
C1 |
C5 |
110.884 |
|
H4 |
C1 |
C5 |
109.466 |
|
C5 |
C8 |
H9 |
107.337 |
|
C5 |
C8 |
H10 |
109.683 |
|
H6 |
C5 |
Cl7 |
104.314 |
|
H6 |
C5 |
C8 |
110.269 |
|
C8 |
C11 |
H12 |
111.653 |
|
C8 |
C11 |
H13 |
112.107 |
|
H9 |
C8 |
H10 |
107.347 |
|
H9 |
C8 |
C11 |
108.822 |
|
H10 |
C8 |
C11 |
109.854 |
|
H12 |
C11 |
H13 |
109.274 |
|
H12 |
C11 |
Cl14 |
106.333 |
|
H13 |
C11 |
Cl14 |
106.525 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.