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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 CH3CH2CH2CH3 (Butane)
1Ag Anti
1910171554
InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3 INChIKey=IJDNQMDRQITEOD-UHFFFAOYSA-N
QCISD/6-31G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4220 |
0.6377 |
0.0000 |
|
0.6944 |
-0.3202 |
0.0000 |
| C2 |
0.4220 |
-0.6377 |
0.0000 |
|
-0.6944 |
0.3202 |
0.0000 |
| C3 |
0.4220 |
1.9117 |
0.0000 |
|
1.8254 |
0.7075 |
0.0000 |
| C4 |
-0.4220 |
-1.9117 |
0.0000 |
|
-1.8254 |
-0.7075 |
0.0000 |
| H5 |
-1.0787 |
0.6328 |
0.8759 |
|
0.7893 |
-0.9700 |
0.8759 |
| H6 |
-1.0787 |
0.6328 |
-0.8759 |
|
0.7893 |
-0.9700 |
-0.8759 |
| H7 |
1.0787 |
-0.6328 |
0.8759 |
|
-0.7893 |
0.9700 |
0.8759 |
| H8 |
1.0787 |
-0.6328 |
-0.8759 |
|
-0.7893 |
0.9700 |
-0.8759 |
| H9 |
-0.2047 |
2.8049 |
0.0000 |
|
2.8034 |
0.2238 |
0.0000 |
| H10 |
1.0646 |
1.9526 |
0.8819 |
|
1.7682 |
1.3488 |
0.8819 |
| H11 |
1.0646 |
1.9526 |
-0.8819 |
|
1.7682 |
1.3488 |
-0.8819 |
| H12 |
0.2047 |
-2.8049 |
0.0000 |
|
-2.8034 |
-0.2238 |
0.0000 |
| H13 |
-1.0646 |
-1.9526 |
0.8819 |
|
-1.7682 |
-1.3488 |
0.8819 |
| H14 |
-1.0646 |
-1.9526 |
-0.8819 |
|
-1.7682 |
-1.3488 |
-0.8819 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5294 |
1.5282 |
2.5494 |
1.0947 |
1.0947 |
2.1525 |
2.1525 |
2.1780 |
2.1717 |
2.1717 |
3.4992 |
2.8107 |
2.8107 |
| C2 |
1.5294 |
| 2.5494 |
1.5282 |
2.1525 |
2.1525 |
1.0947 |
1.0947 |
3.4992 |
2.8107 |
2.8107 |
2.1780 |
2.1717 |
2.1717 |
| C3 |
1.5282 |
2.5494 |
| 3.9155 |
2.1575 |
2.1575 |
2.7700 |
2.7700 |
1.0910 |
1.0919 |
1.0919 |
4.7216 |
4.2332 |
4.2332 |
| C4 |
2.5494 |
1.5282 |
3.9155 |
| 2.7700 |
2.7700 |
2.1575 |
2.1575 |
4.7216 |
4.2332 |
4.2332 |
1.0910 |
1.0919 |
1.0919 |
| H5 |
1.0947 |
2.1525 |
2.1575 |
2.7700 |
| 1.7517 |
2.5012 |
3.0536 |
2.4998 |
2.5170 |
3.0700 |
3.7725 |
2.5854 |
3.1263 |
| H6 |
1.0947 |
2.1525 |
2.1575 |
2.7700 |
1.7517 |
| 3.0536 |
2.5012 |
2.4998 |
3.0700 |
2.5170 |
3.7725 |
3.1263 |
2.5854 |
| H7 |
2.1525 |
1.0947 |
2.7700 |
2.1575 |
2.5012 |
3.0536 |
| 1.7517 |
3.7725 |
2.5854 |
3.1263 |
2.4998 |
2.5170 |
3.0700 |
| H8 |
2.1525 |
1.0947 |
2.7700 |
2.1575 |
3.0536 |
2.5012 |
1.7517 |
| 3.7725 |
3.1263 |
2.5854 |
2.4998 |
3.0700 |
2.5170 |
| H9 |
2.1780 |
3.4992 |
1.0910 |
4.7216 |
2.4998 |
2.4998 |
3.7725 |
3.7725 |
| 1.7650 |
1.7650 |
5.6247 |
4.9143 |
4.9143 |
| H10 |
2.1717 |
2.8107 |
1.0919 |
4.2332 |
2.5170 |
3.0700 |
2.5854 |
3.1263 |
1.7650 |
| 1.7638 |
4.9143 |
4.4479 |
4.7848 |
| H11 |
2.1717 |
2.8107 |
1.0919 |
4.2332 |
3.0700 |
2.5170 |
3.1263 |
2.5854 |
1.7650 |
1.7638 |
| 4.9143 |
4.7848 |
4.4479 |
| H12 |
3.4992 |
2.1780 |
4.7216 |
1.0910 |
3.7725 |
3.7725 |
2.4998 |
2.4998 |
5.6247 |
4.9143 |
4.9143 |
| 1.7650 |
1.7650 |
| H13 |
2.8107 |
2.1717 |
4.2332 |
1.0919 |
2.5854 |
3.1263 |
2.5170 |
3.0700 |
4.9143 |
4.4479 |
4.7848 |
1.7650 |
| 1.7638 |
| H14 |
2.8107 |
2.1717 |
4.2332 |
1.0919 |
3.1263 |
2.5854 |
3.0700 |
2.5170 |
4.9143 |
4.7848 |
4.4479 |
1.7650 |
1.7638 |
|
Maximum atom distance is 5.6247Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.985 |
|
C2 |
C1 |
C3 |
112.985 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.104 |
|
C1 |
C2 |
H8 |
109.104 |
|
C1 |
C3 |
H9 |
111.423 |
|
C1 |
C3 |
H11 |
110.866 |
|
C1 |
C3 |
H12 |
30.884 |
|
C2 |
C1 |
H5 |
109.104 |
|
C2 |
C1 |
H6 |
109.104 |
|
C2 |
C4 |
H10 |
17.264 |
|
C2 |
C4 |
H13 |
110.866 |
|
C2 |
C4 |
H14 |
110.866 |
|
C3 |
C1 |
H5 |
109.575 |
|
C3 |
C1 |
H6 |
109.575 |
|
C4 |
C2 |
H7 |
109.575 |
|
C4 |
C2 |
H8 |
109.575 |
|
H5 |
C1 |
H6 |
106.274 |
|
H7 |
C2 |
H8 |
106.274 |
|
H9 |
C3 |
H11 |
107.902 |
|
H9 |
C3 |
H12 |
142.308 |
|
H10 |
C4 |
H13 |
94.160 |
|
H10 |
C4 |
H14 |
114.145 |
|
H11 |
C3 |
H12 |
93.695 |
|
H13 |
C4 |
H14 |
107.730 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.