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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
MP2/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.7669 |
0.9640 |
1.4982 |
|
-0.8367 |
0.9008 |
1.5002 |
| H2 |
-1.1712 |
-1.7537 |
-0.2078 |
|
1.3129 |
-1.6499 |
-0.2102 |
| H3 |
-0.9671 |
-0.9020 |
1.3477 |
|
1.0467 |
-0.8138 |
1.3443 |
| C4 |
-1.0107 |
-0.7854 |
0.2642 |
|
1.0744 |
-0.6971 |
0.2603 |
| H5 |
0.1720 |
0.0171 |
-1.3435 |
|
-0.1803 |
-0.0014 |
-1.3425 |
| Cl6 |
1.5650 |
-1.3435 |
-0.0275 |
|
-1.4470 |
-1.4700 |
-0.0151 |
| C7 |
0.2476 |
-0.1244 |
-0.2626 |
|
-0.2378 |
-0.1455 |
-0.2609 |
| C8 |
0.6089 |
1.1720 |
0.4338 |
|
-0.7026 |
1.1181 |
0.4344 |
| H9 |
2.7203 |
1.2417 |
-0.0691 |
|
-2.8152 |
1.0091 |
-0.0565 |
| H10 |
2.0150 |
2.8088 |
0.3567 |
|
-2.2414 |
2.6311 |
0.3614 |
| H11 |
1.6714 |
2.0862 |
-1.2207 |
|
-1.8471 |
1.9352 |
-1.2162 |
| C12 |
1.8280 |
1.8644 |
-0.1608 |
|
-1.9787 |
1.7042 |
-0.1549 |
| H13 |
-0.2655 |
1.8279 |
0.3574 |
|
0.1134 |
1.8447 |
0.3514 |
| Cl14 |
-2.4464 |
0.2229 |
-0.1117 |
|
2.4185 |
0.4268 |
-0.1264 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
C4 |
H5 |
Cl6 |
C7 |
C8 |
H9 |
H10 |
H11 |
C12 |
H13 |
Cl14 |
| H1 |
| 3.7487 |
2.5517 |
2.7826 |
3.0538 |
2.8791 |
2.1341 |
1.0959 |
2.5198 |
2.5028 |
3.0773 |
2.1654 |
1.7645 |
3.6697 |
| H2 |
3.7487 |
| 1.7851 |
1.0891 |
2.4959 |
2.7726 |
2.1611 |
3.4843 |
4.9128 |
5.5935 |
4.8837 |
4.6998 |
3.7373 |
2.3542 |
| H3 |
2.5517 |
1.7851 |
|
1.0906 |
3.0634 |
2.9150 |
2.1617 |
2.7605 |
4.4944 |
4.8627 |
4.7421 |
4.2120 |
2.9875 |
2.3630 |
| C4 |
2.7826 |
1.0891 |
1.0906 |
| 2.1511 |
2.6515 |
1.5158 |
2.5462 |
4.2591 |
4.6991 |
4.2005 |
3.9064 |
2.7190 |
1.7943 |
| H5 |
3.0538 |
2.4959 |
3.0634 |
2.1511 |
| 2.3502 |
1.0927 |
2.1642 |
3.1012 |
3.7525 |
2.5582 |
2.7484 |
2.5226 |
2.9010 |
| Cl6 |
2.8791 |
2.7726 |
2.9150 |
2.6515 |
2.3502 |
| 1.8103 |
2.7303 |
2.8320 |
4.1943 |
3.6329 |
3.2215 |
3.6819 |
4.3072 |
| C7 |
2.1341 |
2.1611 |
2.1617 |
1.5158 |
1.0927 |
1.8103 |
|
1.5153 |
2.8316 |
3.4801 |
2.7985 |
2.5423 |
2.1116 |
2.7205 |
| C8 |
1.0959 |
3.4843 |
2.7605 |
2.5462 |
2.1642 |
2.7303 |
1.5153 |
| 2.1716 |
2.1592 |
2.1684 |
1.5228 |
1.0957 |
3.2456 |
| H9 |
2.5198 |
4.9128 |
4.4944 |
4.2591 |
3.1012 |
2.8320 |
2.8316 |
2.1716 |
| 1.7705 |
1.7719 |
1.0920 |
3.0726 |
5.2664 |
| H10 |
2.5028 |
5.5935 |
4.8627 |
4.6991 |
3.7525 |
4.1943 |
3.4801 |
2.1592 |
1.7705 |
| 1.7688 |
1.0930 |
2.4826 |
5.1779 |
| H11 |
3.0773 |
4.8837 |
4.7421 |
4.2005 |
2.5582 |
3.6329 |
2.7985 |
2.1684 |
1.7719 |
1.7688 |
|
1.0941 |
2.5118 |
4.6538 |
| C12 |
2.1654 |
4.6998 |
4.2120 |
3.9064 |
2.7484 |
3.2215 |
2.5423 |
1.5228 |
1.0920 |
1.0930 |
1.0941 |
| 2.1570 |
4.5790 |
| H13 |
1.7645 |
3.7373 |
2.9875 |
2.7190 |
2.5226 |
3.6819 |
2.1116 |
1.0957 |
3.0726 |
2.4826 |
2.5118 |
2.1570 |
| 2.7481 |
| Cl14 |
3.6697 |
2.3542 |
2.3630 |
1.7943 |
2.9010 |
4.3072 |
2.7205 |
3.2456 |
5.2664 |
5.1779 |
4.6538 |
4.5790 |
2.7481 |
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Maximum atom distance is 5.5935Å
between atoms H2 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
C7 |
Cl6 |
105.383 |
|
C4 |
C7 |
C8 |
114.287 |
|
Cl6 |
C7 |
C8 |
110.057 |
|
C7 |
C4 |
Cl14 |
110.267 |
|
C7 |
C8 |
C12 |
113.606 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C8 |
C7 |
108.562 |
|
H1 |
C8 |
C12 |
110.497 |
|
H1 |
C8 |
H13 |
107.234 |
|
H2 |
C4 |
H3 |
109.959 |
|
H2 |
C4 |
C7 |
111.067 |
|
H2 |
C4 |
Cl14 |
106.911 |
|
H3 |
C4 |
C7 |
111.020 |
|
H3 |
C4 |
Cl14 |
107.471 |
|
C4 |
C7 |
H5 |
110.045 |
|
H5 |
C7 |
Cl6 |
105.427 |
|
H5 |
C7 |
C8 |
111.121 |
|
C7 |
C8 |
H13 |
106.842 |
|
C8 |
C12 |
H9 |
111.227 |
|
C8 |
C12 |
H10 |
110.182 |
|
C8 |
C12 |
H11 |
110.844 |
|
H9 |
C12 |
H10 |
108.248 |
|
H9 |
C12 |
H11 |
108.290 |
|
H10 |
C12 |
H11 |
107.942 |
|
C12 |
C8 |
H13 |
109.846 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.