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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, 1,2-dichloro-)
1A C1
1910171554
InChI=1S/C4H8Cl2/c1-2-4(6)3-5/h4H,2-3H2,1H3 INChIKey=PQBOTZNYFQWRHU-UHFFFAOYSA-N
HF/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.8220 |
0.9540 |
1.5025 |
|
0.7476 |
1.0259 |
1.4939 |
| H2 |
-1.1702 |
-1.7510 |
-0.1666 |
|
-1.0208 |
-1.8433 |
-0.1529 |
| H3 |
-0.9755 |
-0.8789 |
1.3564 |
|
-0.8914 |
-0.9512 |
1.3655 |
| C4 |
-1.0139 |
-0.7873 |
0.2844 |
|
-0.9432 |
-0.8679 |
0.2934 |
| H5 |
0.1688 |
0.0249 |
-1.3200 |
|
0.1590 |
0.0330 |
-1.3210 |
| Cl6 |
1.5907 |
-1.3525 |
-0.0360 |
|
1.6978 |
-1.2152 |
-0.0397 |
| C7 |
0.2543 |
-0.1262 |
-0.2567 |
|
0.2626 |
-0.1057 |
-0.2577 |
| C8 |
0.6169 |
1.1760 |
0.4618 |
|
0.5191 |
1.2254 |
0.4535 |
| H9 |
2.7056 |
1.2841 |
-0.1356 |
|
2.5883 |
1.5047 |
-0.1562 |
| H10 |
2.0157 |
2.8234 |
0.3533 |
|
1.7750 |
2.9833 |
0.3304 |
| H11 |
1.6089 |
2.1412 |
-1.2120 |
|
1.4181 |
2.2624 |
-1.2298 |
| C12 |
1.8162 |
1.8987 |
-0.1752 |
|
1.6504 |
2.0428 |
-0.1933 |
| H13 |
-0.2528 |
1.8210 |
0.4228 |
|
-0.4016 |
1.7954 |
0.4169 |
| Cl14 |
-2.4709 |
0.2122 |
-0.1220 |
|
-2.4806 |
0.0047 |
-0.1087 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
C4 |
H5 |
Cl6 |
C7 |
C8 |
H9 |
H10 |
H11 |
C12 |
H13 |
Cl14 |
| H1 |
| 3.7512 |
2.5714 |
2.8083 |
3.0424 |
2.8771 |
2.1410 |
1.0837 |
2.5180 |
2.4981 |
3.0654 |
2.1669 |
1.7529 |
3.7460 |
| H2 |
3.7512 |
| 1.7658 |
1.0754 |
2.5054 |
2.7926 |
2.1627 |
3.4865 |
4.9229 |
5.5987 |
4.8954 |
4.7158 |
3.7348 |
2.3554 |
| H3 |
2.5714 |
1.7658 |
|
1.0766 |
3.0478 |
2.9578 |
2.1636 |
2.7493 |
4.5228 |
4.8643 |
4.7325 |
4.2255 |
2.9468 |
2.3690 |
| C4 |
2.8083 |
1.0754 |
1.0766 |
| 2.1524 |
2.6845 |
1.5292 |
2.5585 |
4.2782 |
4.7140 |
4.2065 |
3.9288 |
2.7207 |
1.8130 |
| H5 |
3.0424 |
2.5054 |
3.0478 |
2.1524 |
| 2.3596 |
1.0773 |
2.1680 |
3.0698 |
3.7473 |
2.5620 |
2.7450 |
2.5379 |
2.9049 |
| Cl6 |
2.8771 |
2.7926 |
2.9578 |
2.6845 |
2.3596 |
| 1.8271 |
2.7549 |
2.8644 |
4.2155 |
3.6863 |
3.2620 |
3.6986 |
4.3534 |
| C7 |
2.1410 |
2.1627 |
2.1636 |
1.5292 |
1.0773 |
1.8271 |
|
1.5308 |
2.8307 |
3.4893 |
2.8086 |
2.5586 |
2.1238 |
2.7495 |
| C8 |
1.0837 |
3.4865 |
2.7493 |
2.5585 |
2.1680 |
2.7549 |
1.5308 |
| 2.1752 |
2.1639 |
2.1719 |
1.5383 |
1.0835 |
3.2870 |
| H9 |
2.5180 |
4.9229 |
4.5228 |
4.2782 |
3.0698 |
2.8644 |
2.8307 |
2.1752 |
| 1.7563 |
1.7595 |
1.0819 |
3.0582 |
5.2864 |
| H10 |
2.4981 |
5.5987 |
4.8643 |
4.7140 |
3.7473 |
4.2155 |
3.4893 |
2.1639 |
1.7563 |
| 1.7553 |
1.0836 |
2.4811 |
5.2129 |
| H11 |
3.0654 |
4.8954 |
4.7325 |
4.2065 |
2.5620 |
3.6863 |
2.8086 |
2.1719 |
1.7595 |
1.7553 |
|
1.0847 |
2.4982 |
4.6426 |
| C12 |
2.1669 |
4.7158 |
4.2255 |
3.9288 |
2.7450 |
3.2620 |
2.5586 |
1.5383 |
1.0819 |
1.0836 |
1.0847 |
| 2.1550 |
4.6072 |
| H13 |
1.7529 |
3.7348 |
2.9468 |
2.7207 |
2.5379 |
3.6986 |
2.1238 |
1.0835 |
3.0582 |
2.4811 |
2.4982 |
2.1550 |
| 2.7938 |
| Cl14 |
3.7460 |
2.3554 |
2.3690 |
1.8130 |
2.9049 |
4.3534 |
2.7495 |
3.2870 |
5.2864 |
5.2129 |
4.6426 |
4.6072 |
2.7938 |
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Maximum atom distance is 5.5987Å
between atoms H2 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
C7 |
Cl6 |
105.885 |
|
C4 |
C7 |
C8 |
113.461 |
|
Cl6 |
C7 |
C8 |
109.935 |
|
C7 |
C4 |
Cl14 |
110.416 |
|
C7 |
C8 |
C12 |
112.952 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C8 |
C7 |
108.742 |
|
H1 |
C8 |
C12 |
110.266 |
|
H1 |
C8 |
H13 |
107.962 |
|
H2 |
C4 |
H3 |
110.276 |
|
H2 |
C4 |
C7 |
111.070 |
|
H2 |
C4 |
Cl14 |
106.456 |
|
H3 |
C4 |
C7 |
111.070 |
|
H3 |
C4 |
Cl14 |
107.386 |
|
C4 |
C7 |
H5 |
110.126 |
|
H5 |
C7 |
Cl6 |
105.749 |
|
H5 |
C7 |
C8 |
111.265 |
|
C7 |
C8 |
H13 |
107.422 |
|
C8 |
C12 |
H9 |
111.030 |
|
C8 |
C12 |
H10 |
110.033 |
|
C8 |
C12 |
H11 |
110.599 |
|
H9 |
C12 |
H10 |
108.391 |
|
H9 |
C12 |
H11 |
108.608 |
|
H10 |
C12 |
H11 |
108.097 |
|
C12 |
C8 |
H13 |
109.340 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.