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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
PBEPBE/cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4206 |
0.6412 |
0.0000 |
|
0.6965 |
-0.3208 |
0.0000 |
| C2 |
0.4206 |
-0.6412 |
0.0000 |
|
-0.6965 |
0.3208 |
0.0000 |
| C3 |
0.4206 |
1.9203 |
0.0000 |
|
1.8367 |
0.7009 |
0.0000 |
| C4 |
-0.4206 |
-1.9203 |
0.0000 |
|
-1.8367 |
-0.7009 |
0.0000 |
| H5 |
-1.0934 |
0.6352 |
0.8873 |
|
0.7904 |
-0.9870 |
0.8873 |
| H6 |
-1.0934 |
0.6352 |
-0.8873 |
|
0.7904 |
-0.9870 |
-0.8873 |
| H7 |
1.0934 |
-0.6352 |
0.8873 |
|
-0.7904 |
0.9870 |
0.8873 |
| H8 |
1.0934 |
-0.6352 |
-0.8873 |
|
-0.7904 |
0.9870 |
-0.8873 |
| H9 |
-0.2133 |
2.8300 |
0.0000 |
|
2.8303 |
0.2090 |
0.0000 |
| H10 |
1.0776 |
1.9705 |
0.8939 |
|
1.7888 |
1.3580 |
0.8939 |
| H11 |
1.0776 |
1.9705 |
-0.8939 |
|
1.7888 |
1.3580 |
-0.8939 |
| H12 |
0.2133 |
-2.8300 |
0.0000 |
|
-2.8303 |
-0.2090 |
0.0000 |
| H13 |
-1.0776 |
-1.9705 |
0.8939 |
|
-1.7888 |
-1.3580 |
0.8939 |
| H14 |
-1.0776 |
-1.9705 |
-0.8939 |
|
-1.7888 |
-1.3580 |
-0.8939 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5337 |
1.5309 |
2.5616 |
1.1135 |
1.1135 |
2.1700 |
2.1700 |
2.1986 |
2.1933 |
2.1933 |
3.5287 |
2.8376 |
2.8376 |
| C2 |
1.5337 |
| 2.5616 |
1.5309 |
2.1700 |
2.1700 |
1.1135 |
1.1135 |
3.5287 |
2.8376 |
2.8376 |
2.1986 |
2.1933 |
2.1933 |
| C3 |
1.5309 |
2.5616 |
| 3.9317 |
2.1750 |
2.1750 |
2.7876 |
2.7876 |
1.1088 |
1.1105 |
1.1105 |
4.7549 |
4.2640 |
4.2640 |
| C4 |
2.5616 |
1.5309 |
3.9317 |
| 2.7876 |
2.7876 |
2.1750 |
2.1750 |
4.7549 |
4.2640 |
4.2640 |
1.1088 |
1.1105 |
1.1105 |
| H5 |
1.1135 |
2.1700 |
2.1750 |
2.7876 |
| 1.7745 |
2.5290 |
3.0895 |
2.5256 |
2.5487 |
3.1094 |
3.8082 |
2.6058 |
3.1564 |
| H6 |
1.1135 |
2.1700 |
2.1750 |
2.7876 |
1.7745 |
| 3.0895 |
2.5290 |
2.5256 |
3.1094 |
2.5487 |
3.8082 |
3.1564 |
2.6058 |
| H7 |
2.1700 |
1.1135 |
2.7876 |
2.1750 |
2.5290 |
3.0895 |
| 1.7745 |
3.8082 |
2.6058 |
3.1564 |
2.5256 |
2.5487 |
3.1094 |
| H8 |
2.1700 |
1.1135 |
2.7876 |
2.1750 |
3.0895 |
2.5290 |
1.7745 |
| 3.8082 |
3.1564 |
2.6058 |
2.5256 |
3.1094 |
2.5487 |
| H9 |
2.1986 |
3.5287 |
1.1088 |
4.7549 |
2.5256 |
2.5256 |
3.8082 |
3.8082 |
| 1.7901 |
1.7901 |
5.6761 |
4.9589 |
4.9589 |
| H10 |
2.1933 |
2.8376 |
1.1105 |
4.2640 |
2.5487 |
3.1094 |
2.6058 |
3.1564 |
1.7901 |
| 1.7878 |
4.9589 |
4.4918 |
4.8345 |
| H11 |
2.1933 |
2.8376 |
1.1105 |
4.2640 |
3.1094 |
2.5487 |
3.1564 |
2.6058 |
1.7901 |
1.7878 |
| 4.9589 |
4.8345 |
4.4918 |
| H12 |
3.5287 |
2.1986 |
4.7549 |
1.1088 |
3.8082 |
3.8082 |
2.5256 |
2.5256 |
5.6761 |
4.9589 |
4.9589 |
| 1.7901 |
1.7901 |
| H13 |
2.8376 |
2.1933 |
4.2640 |
1.1105 |
2.6058 |
3.1564 |
2.5487 |
3.1094 |
4.9589 |
4.4918 |
4.8345 |
1.7901 |
| 1.7878 |
| H14 |
2.8376 |
2.1933 |
4.2640 |
1.1105 |
3.1564 |
2.6058 |
3.1094 |
2.5487 |
4.9589 |
4.8345 |
4.4918 |
1.7901 |
1.7878 |
|
Maximum atom distance is 5.6761Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.406 |
|
C2 |
C1 |
C3 |
113.406 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.079 |
|
C1 |
C2 |
H8 |
109.079 |
|
C1 |
C3 |
H9 |
111.797 |
|
C1 |
C3 |
H11 |
111.273 |
|
C1 |
C3 |
H12 |
30.833 |
|
C2 |
C1 |
H5 |
109.079 |
|
C2 |
C1 |
H6 |
109.079 |
|
C2 |
C4 |
H10 |
17.169 |
|
C2 |
C4 |
H13 |
111.273 |
|
C2 |
C4 |
H14 |
111.273 |
|
C3 |
C1 |
H5 |
109.662 |
|
C3 |
C1 |
H6 |
109.662 |
|
C4 |
C2 |
H7 |
109.662 |
|
C4 |
C2 |
H8 |
109.662 |
|
H5 |
C1 |
H6 |
105.658 |
|
H7 |
C2 |
H8 |
105.658 |
|
H9 |
C3 |
H11 |
107.529 |
|
H9 |
C3 |
H12 |
142.631 |
|
H10 |
C4 |
H13 |
94.607 |
|
H10 |
C4 |
H14 |
114.698 |
|
H11 |
C3 |
H12 |
94.067 |
|
H13 |
C4 |
H14 |
107.213 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.