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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
MP2=FULL/cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4229 |
0.6372 |
0.0000 |
|
0.5666 |
-0.5137 |
0.0000 |
| C2 |
0.4229 |
-0.6372 |
0.0000 |
|
-0.5666 |
0.5137 |
0.0000 |
| C3 |
0.4229 |
1.9109 |
0.0000 |
|
1.9527 |
0.1314 |
0.0000 |
| C4 |
-0.4229 |
-1.9109 |
0.0000 |
|
-1.9527 |
-0.1314 |
0.0000 |
| H5 |
-1.0865 |
0.6307 |
0.8842 |
|
0.4605 |
-1.1688 |
0.8842 |
| H6 |
-1.0865 |
0.6307 |
-0.8842 |
|
0.4605 |
-1.1688 |
-0.8842 |
| H7 |
1.0865 |
-0.6307 |
0.8842 |
|
-0.4605 |
1.1688 |
0.8842 |
| H8 |
1.0865 |
-0.6307 |
-0.8842 |
|
-0.4605 |
1.1688 |
-0.8842 |
| H9 |
-0.2050 |
2.8159 |
0.0000 |
|
2.7533 |
-0.6252 |
0.0000 |
| H10 |
1.0728 |
1.9508 |
0.8899 |
|
2.0897 |
0.7679 |
0.8899 |
| H11 |
1.0728 |
1.9508 |
-0.8899 |
|
2.0897 |
0.7679 |
-0.8899 |
| H12 |
0.2050 |
-2.8159 |
0.0000 |
|
-2.7533 |
0.6252 |
0.0000 |
| H13 |
-1.0728 |
-1.9508 |
0.8899 |
|
-2.0897 |
-0.7679 |
0.8899 |
| H14 |
-1.0728 |
-1.9508 |
-0.8899 |
|
-2.0897 |
-0.7679 |
-0.8899 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5295 |
1.5289 |
2.5481 |
1.1055 |
1.1055 |
2.1605 |
2.1605 |
2.1896 |
2.1804 |
2.1804 |
3.5098 |
2.8128 |
2.8128 |
| C2 |
1.5295 |
| 2.5481 |
1.5289 |
2.1605 |
2.1605 |
1.1055 |
1.1055 |
3.5098 |
2.8128 |
2.8128 |
2.1896 |
2.1804 |
2.1804 |
| C3 |
1.5289 |
2.5481 |
| 3.9142 |
2.1676 |
2.1676 |
2.7716 |
2.7716 |
1.1015 |
1.1027 |
1.1027 |
4.7318 |
4.2357 |
4.2357 |
| C4 |
2.5481 |
1.5289 |
3.9142 |
| 2.7716 |
2.7716 |
2.1676 |
2.1676 |
4.7318 |
4.2357 |
4.2357 |
1.1015 |
1.1027 |
1.1027 |
| H5 |
1.1055 |
2.1605 |
2.1676 |
2.7716 |
| 1.7683 |
2.5126 |
3.0725 |
2.5167 |
2.5308 |
3.0907 |
3.7854 |
2.5815 |
3.1323 |
| H6 |
1.1055 |
2.1605 |
2.1676 |
2.7716 |
1.7683 |
| 3.0725 |
2.5126 |
2.5167 |
3.0907 |
2.5308 |
3.7854 |
3.1323 |
2.5815 |
| H7 |
2.1605 |
1.1055 |
2.7716 |
2.1676 |
2.5126 |
3.0725 |
| 1.7683 |
3.7854 |
2.5815 |
3.1323 |
2.5167 |
2.5308 |
3.0907 |
| H8 |
2.1605 |
1.1055 |
2.7716 |
2.1676 |
3.0725 |
2.5126 |
1.7683 |
| 3.7854 |
3.1323 |
2.5815 |
2.5167 |
3.0907 |
2.5308 |
| H9 |
2.1896 |
3.5098 |
1.1015 |
4.7318 |
2.5167 |
2.5167 |
3.7854 |
3.7854 |
| 1.7813 |
1.7813 |
5.6468 |
4.9261 |
4.9261 |
| H10 |
2.1804 |
2.8128 |
1.1027 |
4.2357 |
2.5308 |
3.0907 |
2.5815 |
3.1323 |
1.7813 |
| 1.7797 |
4.9261 |
4.4526 |
4.7951 |
| H11 |
2.1804 |
2.8128 |
1.1027 |
4.2357 |
3.0907 |
2.5308 |
3.1323 |
2.5815 |
1.7813 |
1.7797 |
| 4.9261 |
4.7951 |
4.4526 |
| H12 |
3.5098 |
2.1896 |
4.7318 |
1.1015 |
3.7854 |
3.7854 |
2.5167 |
2.5167 |
5.6468 |
4.9261 |
4.9261 |
| 1.7813 |
1.7813 |
| H13 |
2.8128 |
2.1804 |
4.2357 |
1.1027 |
2.5815 |
3.1323 |
2.5308 |
3.0907 |
4.9261 |
4.4526 |
4.7951 |
1.7813 |
| 1.7797 |
| H14 |
2.8128 |
2.1804 |
4.2357 |
1.1027 |
3.1323 |
2.5815 |
3.0907 |
2.5308 |
4.9261 |
4.7951 |
4.4526 |
1.7813 |
1.7797 |
|
Maximum atom distance is 5.6468Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.847 |
|
C2 |
C1 |
C3 |
112.847 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.087 |
|
C1 |
C2 |
H8 |
109.087 |
|
C1 |
C3 |
H9 |
111.665 |
|
C1 |
C3 |
H11 |
110.868 |
|
C1 |
C3 |
H12 |
30.946 |
|
C2 |
C1 |
H5 |
109.087 |
|
C2 |
C1 |
H6 |
109.087 |
|
C2 |
C4 |
H10 |
17.287 |
|
C2 |
C4 |
H13 |
110.868 |
|
C2 |
C4 |
H14 |
110.868 |
|
C3 |
C1 |
H5 |
109.692 |
|
C3 |
C1 |
H6 |
109.692 |
|
C4 |
C2 |
H7 |
109.692 |
|
C4 |
C2 |
H8 |
109.692 |
|
H5 |
C1 |
H6 |
106.216 |
|
H7 |
C2 |
H8 |
106.216 |
|
H9 |
C3 |
H11 |
107.832 |
|
H9 |
C3 |
H12 |
142.611 |
|
H10 |
C4 |
H13 |
94.106 |
|
H10 |
C4 |
H14 |
114.248 |
|
H11 |
C3 |
H12 |
93.630 |
|
H13 |
C4 |
H14 |
107.609 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.