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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
B3PW91/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.7967 |
0.9740 |
1.5104 |
|
-0.8670 |
0.9077 |
1.5130 |
| H2 |
-1.1741 |
-1.7555 |
-0.1956 |
|
1.3155 |
-1.6517 |
-0.1988 |
| H3 |
-0.9834 |
-0.8934 |
1.3645 |
|
1.0621 |
-0.8048 |
1.3607 |
| C4 |
-1.0150 |
-0.7767 |
0.2725 |
|
1.0778 |
-0.6886 |
0.2683 |
| H5 |
0.1765 |
0.0175 |
-1.3404 |
|
-0.1847 |
-0.0005 |
-1.3395 |
| Cl6 |
1.5733 |
-1.3646 |
-0.0318 |
|
-1.4539 |
-1.4913 |
-0.0203 |
| C7 |
0.2543 |
-0.1216 |
-0.2516 |
|
-0.2446 |
-0.1431 |
-0.2499 |
| C8 |
0.6290 |
1.1801 |
0.4392 |
|
-0.7229 |
1.1245 |
0.4404 |
| H9 |
2.7392 |
1.2670 |
-0.1021 |
|
-2.8360 |
1.0335 |
-0.0890 |
| H10 |
2.0329 |
2.8326 |
0.3637 |
|
-2.2604 |
2.6538 |
0.3697 |
| H11 |
1.6633 |
2.1312 |
-1.2271 |
|
-1.8422 |
1.9819 |
-1.2218 |
| C12 |
1.8337 |
1.8887 |
-0.1655 |
|
-1.9859 |
1.7285 |
-0.1588 |
| H13 |
-0.2588 |
1.8328 |
0.3790 |
|
0.1069 |
1.8489 |
0.3740 |
| Cl14 |
-2.4676 |
0.2217 |
-0.1164 |
|
2.4398 |
0.4267 |
-0.1308 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
C4 |
H5 |
Cl6 |
C7 |
C8 |
H9 |
H10 |
H11 |
C12 |
H13 |
Cl14 |
| H1 |
| 3.7742 |
2.5841 |
2.8071 |
3.0703 |
2.9069 |
2.1446 |
1.1037 |
2.5415 |
2.5094 |
3.0958 |
2.1727 |
1.7696 |
3.7240 |
| H2 |
3.7742 |
| 1.7926 |
1.0965 |
2.5057 |
2.7799 |
2.1709 |
3.5031 |
4.9455 |
5.6256 |
4.9215 |
4.7252 |
3.7475 |
2.3640 |
| H3 |
2.5841 |
1.7926 |
|
1.0987 |
3.0809 |
2.9510 |
2.1770 |
2.7849 |
4.5471 |
4.8972 |
4.7822 |
4.2446 |
2.9880 |
2.3747 |
| C4 |
2.8071 |
1.0965 |
1.0987 |
| 2.1569 |
2.6715 |
1.5214 |
2.5612 |
4.2908 |
4.7249 |
4.2282 |
3.9257 |
2.7190 |
1.8051 |
| H5 |
3.0703 |
2.5057 |
3.0809 |
2.1569 |
| 2.3609 |
1.1005 |
2.1733 |
3.1084 |
3.7782 |
2.5867 |
2.7619 |
2.5380 |
2.9208 |
| Cl6 |
2.9069 |
2.7799 |
2.9510 |
2.6715 |
2.3609 |
| 1.8256 |
2.7548 |
2.8792 |
4.2407 |
3.6956 |
3.2664 |
3.7079 |
4.3419 |
| C7 |
2.1446 |
2.1709 |
2.1770 |
1.5214 |
1.1005 |
1.8256 |
|
1.5206 |
2.8506 |
3.5028 |
2.8306 |
2.5580 |
2.1168 |
2.7468 |
| C8 |
1.1037 |
3.5031 |
2.7849 |
2.5612 |
2.1733 |
2.7548 |
1.5206 |
| 2.1803 |
2.1696 |
2.1796 |
1.5228 |
1.1035 |
3.2888 |
| H9 |
2.5415 |
4.9455 |
4.5471 |
4.2908 |
3.1084 |
2.8792 |
2.8506 |
2.1803 |
| 1.7796 |
1.7805 |
1.1002 |
3.0887 |
5.3108 |
| H10 |
2.5094 |
5.6256 |
4.8972 |
4.7249 |
3.7782 |
4.2407 |
3.5028 |
2.1696 |
1.7796 |
| 1.7774 |
1.1003 |
2.5003 |
5.2251 |
| H11 |
3.0958 |
4.9215 |
4.7822 |
4.2282 |
2.5867 |
3.6956 |
2.8306 |
2.1796 |
1.7805 |
1.7774 |
|
1.1022 |
2.5225 |
4.6845 |
| C12 |
2.1727 |
4.7252 |
4.2446 |
3.9257 |
2.7619 |
3.2664 |
2.5580 |
1.5228 |
1.1002 |
1.1003 |
1.1022 |
| 2.1629 |
4.6133 |
| H13 |
1.7696 |
3.7475 |
2.9880 |
2.7190 |
2.5380 |
3.7079 |
2.1168 |
1.1035 |
3.0887 |
2.5003 |
2.5225 |
2.1629 |
| 2.7785 |
| Cl14 |
3.7240 |
2.3640 |
2.3747 |
1.8051 |
2.9208 |
4.3419 |
2.7468 |
3.2888 |
5.3108 |
5.2251 |
4.6845 |
4.6133 |
2.7785 |
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Maximum atom distance is 5.6256Å
between atoms H2 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
C7 |
Cl6 |
105.552 |
|
C4 |
C7 |
C8 |
114.689 |
|
Cl6 |
C7 |
C8 |
110.496 |
|
C7 |
C4 |
Cl14 |
111.037 |
|
C7 |
C8 |
C12 |
114.386 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C8 |
C7 |
108.570 |
|
H1 |
C8 |
C12 |
110.612 |
|
H1 |
C8 |
H13 |
106.598 |
|
H2 |
C4 |
H3 |
109.493 |
|
H2 |
C4 |
C7 |
110.998 |
|
H2 |
C4 |
Cl14 |
106.554 |
|
H3 |
C4 |
C7 |
111.358 |
|
H3 |
C4 |
Cl14 |
107.215 |
|
C4 |
C7 |
H5 |
109.654 |
|
H5 |
C7 |
Cl6 |
104.849 |
|
H5 |
C7 |
C8 |
111.016 |
|
C7 |
C8 |
H13 |
106.459 |
|
C8 |
C12 |
H9 |
111.429 |
|
C8 |
C12 |
H10 |
110.569 |
|
C8 |
C12 |
H11 |
111.255 |
|
H9 |
C12 |
H10 |
107.938 |
|
H9 |
C12 |
H11 |
107.888 |
|
H10 |
C12 |
H11 |
107.604 |
|
C12 |
C8 |
H13 |
109.856 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.