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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
BLYP/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2822 |
1.5389 |
-0.1253 |
|
2.3378 |
1.4513 |
-0.1441 |
| H2 |
-2.2990 |
1.5530 |
-1.2331 |
|
2.3577 |
1.4462 |
-1.2520 |
| H3 |
-3.3015 |
1.3179 |
0.2490 |
|
3.3474 |
1.1991 |
0.2368 |
| H4 |
-1.9741 |
2.5403 |
0.2427 |
|
2.0661 |
2.4694 |
0.2063 |
| C5 |
-1.2671 |
0.4637 |
0.3976 |
|
1.2825 |
0.4232 |
0.3936 |
| H6 |
-1.2786 |
0.4296 |
1.5138 |
|
1.2900 |
0.4073 |
1.5102 |
| Cl7 |
-1.8471 |
-1.2508 |
-0.1411 |
|
1.7999 |
-1.3204 |
-0.1148 |
| C8 |
0.2016 |
0.7143 |
-0.1252 |
|
-0.1748 |
0.7190 |
-0.1376 |
| H9 |
0.5041 |
1.7400 |
0.1848 |
|
-0.4398 |
1.7602 |
0.1544 |
| H10 |
0.2138 |
0.6693 |
-1.2355 |
|
-0.1860 |
0.6560 |
-1.2470 |
| C11 |
1.2165 |
-0.3294 |
0.4586 |
|
-1.2290 |
-0.2765 |
0.4605 |
| H12 |
1.2581 |
-0.2828 |
1.5705 |
|
-1.2714 |
-0.2098 |
1.5712 |
| H13 |
0.9563 |
-1.3625 |
0.1355 |
|
-1.0063 |
-1.3238 |
0.1553 |
| Cl14 |
2.9476 |
0.0196 |
-0.1567 |
|
-2.9444 |
0.1259 |
-0.1657 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
Cl7 |
C8 |
H9 |
H10 |
C11 |
H12 |
H13 |
Cl14 |
| C1 |
|
1.1081 |
1.1082 |
1.1104 |
1.5683 |
2.2191 |
2.8235 |
2.6171 |
2.8106 |
2.8668 |
4.0090 |
4.3275 |
4.3558 |
5.4460 |
| H2 |
1.1081 |
| 1.8047 |
1.8051 |
2.2159 |
3.1383 |
3.0427 |
2.8608 |
3.1468 |
2.6636 |
4.3318 |
4.8870 |
4.5792 |
5.5710 |
| H3 |
1.1082 |
1.8047 |
| 1.8045 |
2.2114 |
2.5458 |
2.9775 |
3.5744 |
3.8295 |
3.8706 |
4.8136 |
5.0099 |
5.0325 |
6.3954 |
| H4 |
1.1104 |
1.8051 |
1.8045 |
| 2.1991 |
2.5602 |
3.8126 |
2.8642 |
2.6049 |
3.2361 |
4.2967 |
4.4922 |
4.8816 |
5.5440 |
| C5 |
1.5683 |
2.2159 |
2.2114 |
2.1991 |
|
1.1167 |
1.8885 |
1.5790 |
2.1934 |
2.2141 |
2.6079 |
2.8827 |
2.8891 |
4.2741 |
| H6 |
2.2191 |
3.1383 |
2.5458 |
2.5602 |
1.1167 |
| 2.4260 |
2.2267 |
2.5809 |
3.1373 |
2.8133 |
2.6354 |
3.1789 |
4.5627 |
| Cl7 |
2.8235 |
3.0427 |
2.9775 |
3.8126 |
1.8885 |
2.4260 |
| 2.8389 |
3.8183 |
3.0219 |
3.2550 |
3.6755 |
2.8192 |
4.9602 |
| C8 |
2.6171 |
2.8608 |
3.5744 |
2.8642 |
1.5790 |
2.2267 |
2.8389 |
|
1.1134 |
1.1112 |
1.5685 |
2.2328 |
2.2249 |
2.8326 |
| H9 |
2.8106 |
3.1468 |
3.8295 |
2.6049 |
2.1934 |
2.5809 |
3.8183 |
1.1134 |
| 1.8021 |
2.2056 |
2.5652 |
3.1356 |
3.0078 |
| H10 |
2.8668 |
2.6636 |
3.8706 |
3.2361 |
2.2141 |
3.1373 |
3.0219 |
1.1112 |
1.8021 |
| 2.2075 |
3.1417 |
2.5610 |
3.0099 |
| C11 |
4.0090 |
4.3318 |
4.8136 |
4.2967 |
2.6079 |
2.8133 |
3.2550 |
1.5685 |
2.2056 |
2.2075 |
|
1.1136 |
1.1133 |
1.8700 |
| H12 |
4.3275 |
4.8870 |
5.0099 |
4.4922 |
2.8827 |
2.6354 |
3.6755 |
2.2328 |
2.5652 |
3.1417 |
1.1136 |
| 1.8210 |
2.4349 |
| H13 |
4.3558 |
4.5792 |
5.0325 |
4.8816 |
2.8891 |
3.1789 |
2.8192 |
2.2249 |
3.1356 |
2.5610 |
1.1133 |
1.8210 |
| 2.4415 |
| Cl14 |
5.4460 |
5.5710 |
6.3954 |
5.5440 |
4.2741 |
4.5627 |
4.9602 |
2.8326 |
3.0078 |
3.0099 |
1.8700 |
2.4349 |
2.4415 |
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Maximum atom distance is 6.3954Å
between atoms H3 and Cl14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
Cl7 |
109.181 |
|
C1 |
C5 |
C8 |
112.511 |
|
C5 |
C8 |
C11 |
111.905 |
|
Cl7 |
C5 |
C8 |
109.590 |
|
C8 |
C11 |
Cl14 |
110.627 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
110.339 |
|
H2 |
C1 |
H3 |
109.042 |
|
H2 |
C1 |
H4 |
108.908 |
|
H2 |
C1 |
C5 |
110.602 |
|
H3 |
C1 |
H4 |
108.852 |
|
H3 |
C1 |
C5 |
110.243 |
|
H4 |
C1 |
C5 |
109.160 |
|
C5 |
C8 |
H9 |
107.857 |
|
C5 |
C8 |
H10 |
109.544 |
|
H6 |
C5 |
Cl7 |
104.724 |
|
H6 |
C5 |
C8 |
110.199 |
|
C8 |
C11 |
H12 |
111.590 |
|
C8 |
C11 |
H13 |
110.985 |
|
H9 |
C8 |
H10 |
108.209 |
|
H9 |
C8 |
C11 |
109.487 |
|
H10 |
C8 |
C11 |
109.751 |
|
H12 |
C11 |
H13 |
109.719 |
|
H12 |
C11 |
Cl14 |
106.628 |
|
H13 |
C11 |
Cl14 |
107.104 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.