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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, 2,3-dichloro-, (r*,s*)-)
1Ag CI
1910171554
InChI=1S/C4H8Cl2/c1-3(5)4(2)6/h3-4H,1-2H3/t3-,4+ INChIKey=RMISVOPUIFJTEO-ZXZARUISSA-N
B3LYP/TZVP
Point group is Ci
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.9969 |
1.1725 |
-1.5701 |
|
1.9545 |
-0.9970 |
0.1392 |
| Cl2 |
0.9969 |
-1.1725 |
1.5701 |
|
-1.9545 |
0.9970 |
-0.1392 |
| C3 |
-1.9019 |
-0.4362 |
0.4042 |
|
0.0680 |
-0.8690 |
-1.7919 |
| C4 |
1.9019 |
0.4362 |
-0.4042 |
|
-0.0680 |
0.8690 |
1.7919 |
| C5 |
-0.6662 |
0.3966 |
0.0269 |
|
0.5417 |
-0.1043 |
-0.5454 |
| C6 |
0.6662 |
-0.3966 |
-0.0269 |
|
-0.5417 |
0.1043 |
0.5454 |
| H7 |
-2.7937 |
0.1896 |
0.4145 |
|
0.8850 |
-0.9783 |
-2.5045 |
| H8 |
2.7937 |
-0.1896 |
-0.4145 |
|
-0.8850 |
0.9783 |
2.5045 |
| H9 |
1.7724 |
0.8798 |
-1.3876 |
|
0.7490 |
0.3380 |
2.2727 |
| H10 |
-1.7724 |
-0.8798 |
1.3876 |
|
-0.7490 |
-0.3380 |
-2.2727 |
| H11 |
-2.0509 |
-1.2352 |
-0.3238 |
|
-0.2784 |
-1.8647 |
-1.5108 |
| H12 |
2.0509 |
1.2352 |
0.3238 |
|
0.2784 |
1.8647 |
1.5108 |
| H13 |
0.5482 |
-1.2070 |
-0.7468 |
|
-0.9111 |
-0.8763 |
0.8468 |
| H14 |
-0.5482 |
1.2070 |
0.7468 |
|
0.9111 |
0.8763 |
-0.8468 |
Atom - Atom Distances (Å)
| |
Cl1 |
Cl2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| Cl1 |
| 4.3971 |
2.7027 |
3.2100 |
1.8060 |
2.7585 |
2.8519 |
4.1904 |
2.7906 |
3.6825 |
2.9088 |
3.5889 |
2.9541 |
2.3602 |
| Cl2 |
4.3971 |
| 3.2100 |
2.7027 |
2.7585 |
1.8060 |
4.1904 |
2.8519 |
3.6825 |
2.7906 |
3.5889 |
2.9088 |
2.3602 |
2.9541 |
| C3 |
2.7027 |
3.2100 |
| 3.9854 |
1.5372 |
2.6043 |
1.0895 |
4.7728 |
4.2944 |
1.0866 |
1.0911 |
4.2924 |
2.8146 |
2.1564 |
| C4 |
3.2100 |
2.7027 |
3.9854 |
| 2.6043 |
1.5372 |
4.7728 |
1.0895 |
1.0866 |
4.2944 |
4.2924 |
1.0911 |
2.1564 |
2.8146 |
| C5 |
1.8060 |
2.7585 |
1.5372 |
2.6043 |
|
1.5516 |
2.1725 |
3.5369 |
2.8602 |
2.1689 |
2.1687 |
2.8590 |
2.1552 |
1.0903 |
| C6 |
2.7585 |
1.8060 |
2.6043 |
1.5372 |
1.5516 |
| 3.5369 |
2.1725 |
2.1689 |
2.8602 |
2.8590 |
2.1687 |
1.0903 |
2.1552 |
| H7 |
2.8519 |
4.1904 |
1.0895 |
4.7728 |
2.1725 |
3.5369 |
| 5.6613 |
4.9571 |
1.7702 |
1.7683 |
4.9571 |
3.8036 |
2.4875 |
| H8 |
4.1904 |
2.8519 |
4.7728 |
1.0895 |
3.5369 |
2.1725 |
5.6613 |
| 1.7702 |
4.9571 |
4.9571 |
1.7683 |
2.4875 |
3.8036 |
| H9 |
2.7906 |
3.6825 |
4.2944 |
1.0866 |
2.8602 |
2.1689 |
4.9571 |
1.7702 |
| 4.8335 |
4.4969 |
1.7700 |
2.5027 |
3.1698 |
| H10 |
3.6825 |
2.7906 |
1.0866 |
4.2944 |
2.1689 |
2.8602 |
1.7702 |
4.9571 |
4.8335 |
| 1.7700 |
4.4969 |
3.1698 |
2.5027 |
| H11 |
2.9088 |
3.5889 |
1.0911 |
4.2924 |
2.1687 |
2.8590 |
1.7683 |
4.9571 |
4.4969 |
1.7700 |
| 4.8320 |
2.6335 |
3.0608 |
| H12 |
3.5889 |
2.9088 |
4.2924 |
1.0911 |
2.8590 |
2.1687 |
4.9571 |
1.7683 |
1.7700 |
4.4969 |
4.8320 |
| 3.0608 |
2.6335 |
| H13 |
2.9541 |
2.3602 |
2.8146 |
2.1564 |
2.1552 |
1.0903 |
3.8036 |
2.4875 |
2.5027 |
3.1698 |
2.6335 |
3.0608 |
| 3.0431 |
| H14 |
2.3602 |
2.9541 |
2.1564 |
2.8146 |
1.0903 |
2.1552 |
2.4875 |
3.8036 |
3.1698 |
2.5027 |
3.0608 |
2.6335 |
3.0431 |
|
Maximum atom distance is 5.6613Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C5 |
C3 |
107.612 |
|
Cl1 |
C5 |
C6 |
110.256 |
|
Cl2 |
C6 |
C4 |
107.612 |
|
Cl2 |
C6 |
C5 |
110.256 |
|
C3 |
C5 |
C6 |
114.950 |
|
C4 |
C6 |
C5 |
114.950 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C5 |
H14 |
106.521 |
|
Cl2 |
C6 |
H13 |
106.521 |
|
C3 |
C5 |
H14 |
109.123 |
|
C4 |
C6 |
H13 |
109.123 |
|
C5 |
C3 |
H7 |
110.436 |
|
C5 |
C3 |
H10 |
110.333 |
|
C5 |
C3 |
H11 |
110.048 |
|
C5 |
C6 |
H13 |
108.057 |
|
C6 |
C4 |
H8 |
110.436 |
|
C6 |
C4 |
H9 |
110.333 |
|
C6 |
C4 |
H12 |
110.048 |
|
C6 |
C5 |
H14 |
108.057 |
|
H7 |
C3 |
H10 |
108.874 |
|
H7 |
C3 |
H11 |
108.366 |
|
H8 |
C4 |
H9 |
108.874 |
|
H8 |
C4 |
H12 |
108.366 |
|
H9 |
C4 |
H12 |
108.733 |
|
H10 |
C3 |
H11 |
108.733 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.