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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
PBEPBEultrafine/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1890 |
1.5234 |
-0.1062 |
|
2.2440 |
1.4396 |
-0.1249 |
| H2 |
-2.2208 |
1.5495 |
-1.2080 |
|
2.2793 |
1.4464 |
-1.2268 |
| H3 |
-3.2081 |
1.3407 |
0.2684 |
|
3.2548 |
1.2256 |
0.2556 |
| H4 |
-1.8558 |
2.5123 |
0.2568 |
|
1.9468 |
2.4460 |
0.2209 |
| C5 |
-1.2241 |
0.4498 |
0.3837 |
|
1.2390 |
0.4105 |
0.3798 |
| H6 |
-1.2295 |
0.4030 |
1.4863 |
|
1.2402 |
0.3817 |
1.4830 |
| Cl7 |
-1.8498 |
-1.1999 |
-0.1367 |
|
1.8044 |
-1.2695 |
-0.1118 |
| C8 |
0.2042 |
0.6565 |
-0.1301 |
|
-0.1795 |
0.6614 |
-0.1415 |
| H9 |
0.5159 |
1.6758 |
0.1667 |
|
-0.4540 |
1.6962 |
0.1378 |
| H10 |
0.2091 |
0.6239 |
-1.2338 |
|
-0.1831 |
0.6108 |
-1.2445 |
| C11 |
1.2044 |
-0.3527 |
0.4246 |
|
-1.2176 |
-0.3010 |
0.4269 |
| H12 |
1.2338 |
-0.3329 |
1.5259 |
|
-1.2487 |
-0.2619 |
1.5276 |
| H13 |
0.9740 |
-1.3751 |
0.0925 |
|
-1.0243 |
-1.3365 |
0.1123 |
| Cl14 |
2.8855 |
0.0200 |
-0.1448 |
|
-2.8825 |
0.1241 |
-0.1534 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
Cl7 |
C8 |
H9 |
H10 |
C11 |
H12 |
H13 |
Cl14 |
| C1 |
|
1.1025 |
1.1011 |
1.1048 |
1.5244 |
2.1707 |
2.7445 |
2.5455 |
2.7228 |
2.7984 |
3.9137 |
4.2219 |
4.2948 |
5.2927 |
| H2 |
1.1025 |
| 1.7883 |
1.7905 |
2.1763 |
3.0913 |
2.9740 |
2.7999 |
3.0651 |
2.6003 |
4.2445 |
4.7907 |
4.5223 |
5.4355 |
| H3 |
1.1011 |
1.7883 |
| 1.7892 |
2.1779 |
2.5055 |
2.9093 |
3.5029 |
3.7404 |
3.8010 |
4.7289 |
4.9104 |
4.9896 |
6.2488 |
| H4 |
1.1048 |
1.7905 |
1.7892 |
| 2.1608 |
2.5205 |
3.7330 |
2.7995 |
2.5165 |
3.1704 |
4.1954 |
4.3876 |
4.8111 |
5.3715 |
| C5 |
1.5244 |
2.1763 |
2.1779 |
2.1608 |
|
1.1036 |
1.8395 |
1.5319 |
2.1396 |
2.1681 |
2.5580 |
2.8210 |
2.8717 |
4.1657 |
| H6 |
2.1707 |
3.0913 |
2.5055 |
2.5205 |
1.1036 |
| 2.3639 |
2.1754 |
2.5313 |
3.0850 |
2.7608 |
2.5711 |
3.1559 |
4.4430 |
| Cl7 |
2.7445 |
2.9740 |
2.9093 |
3.7330 |
1.8395 |
2.3639 |
| 2.7686 |
3.7360 |
2.9612 |
3.2188 |
3.6089 |
2.8384 |
4.8899 |
| C8 |
2.5455 |
2.7999 |
3.5029 |
2.7995 |
1.5319 |
2.1754 |
2.7686 |
|
1.1064 |
1.1042 |
1.5254 |
2.1866 |
2.1840 |
2.7559 |
| H9 |
2.7228 |
3.0651 |
3.7404 |
2.5165 |
2.1396 |
2.5313 |
3.7360 |
1.1064 |
| 1.7782 |
2.1577 |
2.5293 |
3.0861 |
2.9076 |
| H10 |
2.7984 |
2.6003 |
3.8010 |
3.1704 |
2.1681 |
3.0850 |
2.9612 |
1.1042 |
1.7782 |
| 2.1668 |
3.0954 |
2.5181 |
2.9520 |
| C11 |
3.9137 |
4.2445 |
4.7289 |
4.1954 |
2.5580 |
2.7608 |
3.2188 |
1.5254 |
2.1577 |
2.1668 |
|
1.1018 |
1.0994 |
1.8137 |
| H12 |
4.2219 |
4.7907 |
4.9104 |
4.3876 |
2.8210 |
2.5711 |
3.6089 |
2.1866 |
2.5293 |
3.0954 |
1.1018 |
| 1.7912 |
2.3757 |
| H13 |
4.2948 |
4.5223 |
4.9896 |
4.8111 |
2.8717 |
3.1559 |
2.8384 |
2.1840 |
3.0861 |
2.5181 |
1.0994 |
1.7912 |
| 2.3784 |
| Cl14 |
5.2927 |
5.4355 |
6.2488 |
5.3715 |
4.1657 |
4.4430 |
4.8899 |
2.7559 |
2.9076 |
2.9520 |
1.8137 |
2.3757 |
2.3784 |
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Maximum atom distance is 6.2488Å
between atoms H3 and Cl14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
Cl7 |
108.989 |
|
C1 |
C5 |
C8 |
112.785 |
|
C5 |
C8 |
C11 |
113.581 |
|
Cl7 |
C5 |
C8 |
110.075 |
|
C8 |
C11 |
Cl14 |
110.955 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
110.358 |
|
H2 |
C1 |
H3 |
108.495 |
|
H2 |
C1 |
H4 |
108.416 |
|
H2 |
C1 |
C5 |
110.862 |
|
H3 |
C1 |
H4 |
108.411 |
|
H3 |
C1 |
C5 |
111.076 |
|
H4 |
C1 |
C5 |
109.505 |
|
C5 |
C8 |
H9 |
107.276 |
|
C5 |
C8 |
H10 |
109.598 |
|
H6 |
C5 |
Cl7 |
104.063 |
|
H6 |
C5 |
C8 |
110.207 |
|
C8 |
C11 |
H12 |
111.658 |
|
C8 |
C11 |
H13 |
111.594 |
|
H9 |
C8 |
H10 |
107.105 |
|
H9 |
C8 |
C11 |
109.102 |
|
H10 |
C8 |
C11 |
109.944 |
|
H12 |
C11 |
H13 |
108.922 |
|
H12 |
C11 |
Cl14 |
106.582 |
|
H13 |
C11 |
Cl14 |
106.889 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.