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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
PBEPBE/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1823 |
1.5190 |
-0.1013 |
|
2.2373 |
1.4354 |
-0.1200 |
| H2 |
-2.2188 |
1.5439 |
-1.1983 |
|
2.2773 |
1.4405 |
-1.2171 |
| H3 |
-3.1962 |
1.3397 |
0.2760 |
|
3.2429 |
1.2251 |
0.2634 |
| H4 |
-1.8460 |
2.5028 |
0.2586 |
|
1.9367 |
2.4369 |
0.2224 |
| C5 |
-1.2210 |
0.4417 |
0.3784 |
|
1.2356 |
0.4026 |
0.3747 |
| H6 |
-1.2224 |
0.3957 |
1.4764 |
|
1.2326 |
0.3750 |
1.4733 |
| Cl7 |
-1.8486 |
-1.1917 |
-0.1361 |
|
1.8036 |
-1.2614 |
-0.1105 |
| C8 |
0.2043 |
0.6481 |
-0.1349 |
|
-0.1799 |
0.6528 |
-0.1463 |
| H9 |
0.5168 |
1.6657 |
0.1495 |
|
-0.4552 |
1.6859 |
0.1201 |
| H10 |
0.2075 |
0.6035 |
-1.2337 |
|
-0.1820 |
0.5899 |
-1.2442 |
| C11 |
1.2079 |
-0.3490 |
0.4262 |
|
-1.2210 |
-0.2969 |
0.4283 |
| H12 |
1.2379 |
-0.3170 |
1.5225 |
|
-1.2525 |
-0.2454 |
1.5238 |
| H13 |
0.9815 |
-1.3705 |
0.1054 |
|
-1.0318 |
-1.3314 |
0.1253 |
| Cl14 |
2.8772 |
0.0198 |
-0.1443 |
|
-2.8742 |
0.1237 |
-0.1534 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
Cl7 |
C8 |
H9 |
H10 |
C11 |
H12 |
H13 |
Cl14 |
| C1 |
|
1.0978 |
1.0966 |
1.1003 |
1.5215 |
2.1616 |
2.7314 |
2.5409 |
2.7148 |
2.7985 |
3.9066 |
4.2078 |
4.2898 |
5.2772 |
| H2 |
1.0978 |
| 1.7806 |
1.7835 |
2.1671 |
3.0766 |
2.9579 |
2.7937 |
3.0521 |
2.6024 |
4.2384 |
4.7764 |
4.5206 |
5.4225 |
| H3 |
1.0966 |
1.7806 |
| 1.7822 |
2.1722 |
2.4955 |
2.8972 |
3.4944 |
3.7294 |
3.7955 |
4.7191 |
4.8948 |
4.9827 |
6.2294 |
| H4 |
1.1003 |
1.7835 |
1.7822 |
| 2.1571 |
2.5124 |
3.7156 |
2.7926 |
2.5091 |
3.1703 |
4.1817 |
4.3657 |
4.7980 |
5.3513 |
| C5 |
1.5215 |
2.1671 |
2.1722 |
2.1571 |
|
1.0990 |
1.8239 |
1.5289 |
2.1379 |
2.1600 |
2.5548 |
2.8161 |
2.8653 |
4.1529 |
| H6 |
2.1616 |
3.0766 |
2.4955 |
2.5124 |
1.0990 |
| 2.3478 |
2.1669 |
2.5295 |
3.0712 |
2.7503 |
2.5619 |
3.1396 |
4.4244 |
| Cl7 |
2.7314 |
2.9579 |
2.8972 |
3.7156 |
1.8239 |
2.3478 |
| 2.7567 |
3.7205 |
2.9419 |
3.2201 |
3.6115 |
2.8461 |
4.8787 |
| C8 |
2.5409 |
2.7937 |
3.4944 |
2.7926 |
1.5289 |
2.1669 |
2.7567 |
|
1.1019 |
1.0997 |
1.5218 |
2.1786 |
2.1763 |
2.7457 |
| H9 |
2.7148 |
3.0521 |
3.7294 |
2.5091 |
2.1379 |
2.5295 |
3.7205 |
1.1019 |
| 1.7712 |
2.1478 |
2.5171 |
3.0719 |
2.8925 |
| H10 |
2.7985 |
2.6024 |
3.7955 |
3.1703 |
2.1600 |
3.0712 |
2.9419 |
1.0997 |
1.7712 |
| 2.1594 |
3.0831 |
2.5078 |
2.9419 |
| C11 |
3.9066 |
4.2384 |
4.7191 |
4.1817 |
2.5548 |
2.7503 |
3.2201 |
1.5218 |
2.1478 |
2.1594 |
|
1.0971 |
1.0944 |
1.8023 |
| H12 |
4.2078 |
4.7764 |
4.8948 |
4.3657 |
2.8161 |
2.5619 |
3.6115 |
2.1786 |
2.5171 |
3.0831 |
1.0971 |
| 1.7843 |
2.3620 |
| H13 |
4.2898 |
4.5206 |
4.9827 |
4.7980 |
2.8653 |
3.1396 |
2.8461 |
2.1763 |
3.0719 |
2.5078 |
1.0944 |
1.7843 |
| 2.3641 |
| Cl14 |
5.2772 |
5.4225 |
6.2294 |
5.3513 |
4.1529 |
4.4244 |
4.8787 |
2.7457 |
2.8925 |
2.9419 |
1.8023 |
2.3620 |
2.3641 |
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Maximum atom distance is 6.2294Å
between atoms H3 and Cl14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
Cl7 |
109.131 |
|
C1 |
C5 |
C8 |
112.805 |
|
C5 |
C8 |
C11 |
113.736 |
|
Cl7 |
C5 |
C8 |
110.303 |
|
C8 |
C11 |
Cl14 |
111.101 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
110.110 |
|
H2 |
C1 |
H3 |
108.474 |
|
H2 |
C1 |
H4 |
108.463 |
|
H2 |
C1 |
C5 |
110.616 |
|
H3 |
C1 |
H4 |
108.440 |
|
H3 |
C1 |
C5 |
111.093 |
|
H4 |
C1 |
C5 |
109.683 |
|
C5 |
C8 |
H9 |
107.601 |
|
C5 |
C8 |
H10 |
109.427 |
|
H6 |
C5 |
Cl7 |
104.118 |
|
H6 |
C5 |
C8 |
110.017 |
|
C8 |
C11 |
H12 |
111.552 |
|
C8 |
C11 |
H13 |
111.535 |
|
H9 |
C8 |
H10 |
107.131 |
|
H9 |
C8 |
C11 |
108.838 |
|
H10 |
C8 |
C11 |
109.874 |
|
H12 |
C11 |
H13 |
109.014 |
|
H12 |
C11 |
Cl14 |
106.557 |
|
H13 |
C11 |
Cl14 |
106.844 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.