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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
B3LYP/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.7305 |
1.0216 |
1.4768 |
|
-0.8023 |
0.9632 |
1.4788 |
| H2 |
-1.2088 |
-1.7319 |
-0.2439 |
|
1.3424 |
-1.6300 |
-0.2471 |
| H3 |
-0.9732 |
-0.9363 |
1.3168 |
|
1.0520 |
-0.8522 |
1.3133 |
| C4 |
-1.0379 |
-0.7732 |
0.2430 |
|
1.0978 |
-0.6869 |
0.2389 |
| H5 |
0.1766 |
0.0011 |
-1.3470 |
|
-0.1832 |
-0.0162 |
-1.3460 |
| Cl6 |
1.5509 |
-1.3804 |
-0.0168 |
|
-1.4353 |
-1.5003 |
-0.0057 |
| C7 |
0.2710 |
-0.1468 |
-0.2720 |
|
-0.2597 |
-0.1687 |
-0.2703 |
| C8 |
0.6257 |
1.1946 |
0.4034 |
|
-0.7173 |
1.1416 |
0.4045 |
| H9 |
2.7718 |
1.2550 |
0.0036 |
|
-2.8634 |
1.0288 |
0.0162 |
| H10 |
2.0606 |
2.8289 |
0.3587 |
|
-2.2788 |
2.6554 |
0.3644 |
| H11 |
1.7844 |
2.0759 |
-1.2141 |
|
-1.9514 |
1.9233 |
-1.2084 |
| C12 |
1.8924 |
1.8760 |
-0.1464 |
|
-2.0375 |
1.7179 |
-0.1398 |
| H13 |
-0.2152 |
1.8686 |
0.2515 |
|
0.0660 |
1.8805 |
0.2467 |
| Cl14 |
-2.4705 |
0.2459 |
-0.0991 |
|
2.4423 |
0.4429 |
-0.1129 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
C4 |
H5 |
Cl6 |
C7 |
C8 |
H9 |
H10 |
H11 |
C12 |
H13 |
Cl14 |
| H1 |
| 3.7820 |
2.6003 |
2.8055 |
3.0532 |
2.9451 |
2.1529 |
1.0923 |
2.5281 |
2.5071 |
3.0762 |
2.1714 |
1.7645 |
3.6513 |
| H2 |
3.7820 |
| 1.7675 |
1.0887 |
2.4777 |
2.7912 |
2.1686 |
3.5140 |
4.9827 |
5.6437 |
4.9396 |
4.7585 |
3.7678 |
2.3504 |
| H3 |
2.6003 |
1.7675 |
|
1.0881 |
3.0490 |
2.8891 |
2.1670 |
2.8163 |
4.5334 |
4.9293 |
4.8045 |
4.2734 |
3.0947 |
2.3758 |
| C4 |
2.8055 |
1.0887 |
1.0881 |
| 2.1453 |
2.6717 |
1.5397 |
2.5817 |
4.3225 |
4.7527 |
4.2668 |
3.9695 |
2.7670 |
1.7911 |
| H5 |
3.0532 |
2.4777 |
3.0490 |
2.1453 |
| 2.3594 |
1.0891 |
2.1656 |
3.1830 |
3.8019 |
2.6282 |
2.8108 |
2.4892 |
2.9367 |
| Cl6 |
2.9451 |
2.7912 |
2.8891 |
2.6717 |
2.3594 |
| 1.7959 |
2.7683 |
2.9046 |
4.2566 |
3.6653 |
3.2769 |
3.7077 |
4.3386 |
| C7 |
2.1529 |
2.1686 |
2.1670 |
1.5397 |
1.0891 |
1.7959 |
|
1.5432 |
2.8801 |
3.5292 |
2.8493 |
2.5955 |
2.1383 |
2.7749 |
| C8 |
1.0923 |
3.5140 |
2.8163 |
2.5817 |
2.1656 |
2.7683 |
1.5432 |
| 2.1838 |
2.1752 |
2.1761 |
1.5399 |
1.0883 |
3.2771 |
| H9 |
2.5281 |
4.9827 |
4.5334 |
4.3225 |
3.1830 |
2.9046 |
2.8801 |
2.1838 |
| 1.7632 |
1.7696 |
1.0869 |
3.0594 |
5.3395 |
| H10 |
2.5071 |
5.6437 |
4.9293 |
4.7527 |
3.8019 |
4.2566 |
3.5292 |
2.1752 |
1.7632 |
| 1.7654 |
1.0915 |
2.4723 |
5.2356 |
| H11 |
3.0762 |
4.9396 |
4.8045 |
4.2668 |
2.6282 |
3.6653 |
2.8493 |
2.1761 |
1.7696 |
1.7654 |
|
1.0915 |
2.4878 |
4.7641 |
| C12 |
2.1714 |
4.7585 |
4.2734 |
3.9695 |
2.8108 |
3.2769 |
2.5955 |
1.5399 |
1.0869 |
1.0915 |
1.0915 |
| 2.1449 |
4.6578 |
| H13 |
1.7645 |
3.7678 |
3.0947 |
2.7670 |
2.4892 |
3.7077 |
2.1383 |
1.0883 |
3.0594 |
2.4723 |
2.4878 |
2.1449 |
| 2.8005 |
| Cl14 |
3.6513 |
2.3504 |
2.3758 |
1.7911 |
2.9367 |
4.3386 |
2.7749 |
3.2771 |
5.3395 |
5.2356 |
4.7641 |
4.6578 |
2.8005 |
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Maximum atom distance is 5.6437Å
between atoms H2 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
C7 |
Cl6 |
106.193 |
|
C4 |
C7 |
C8 |
113.740 |
|
Cl6 |
C7 |
C8 |
111.781 |
|
C7 |
C4 |
Cl14 |
112.619 |
|
C7 |
C8 |
C12 |
114.673 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C8 |
C7 |
108.330 |
|
H1 |
C8 |
C12 |
110.000 |
|
H1 |
C8 |
H13 |
108.025 |
|
H2 |
C4 |
H3 |
108.582 |
|
H2 |
C4 |
C7 |
110.002 |
|
H2 |
C4 |
Cl14 |
106.861 |
|
H3 |
C4 |
C7 |
109.913 |
|
H3 |
C4 |
Cl14 |
108.743 |
|
C4 |
C7 |
H5 |
108.164 |
|
H5 |
C7 |
Cl6 |
107.176 |
|
H5 |
C7 |
C8 |
109.502 |
|
C7 |
C8 |
H13 |
107.437 |
|
C8 |
C12 |
H9 |
111.309 |
|
C8 |
C12 |
H10 |
110.350 |
|
C8 |
C12 |
H11 |
110.419 |
|
H9 |
C12 |
H10 |
108.074 |
|
H9 |
C12 |
H11 |
108.648 |
|
H10 |
C12 |
H11 |
107.939 |
|
C12 |
C8 |
H13 |
108.161 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.