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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
B3LYP/6-31+G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4216 |
0.6412 |
0.0000 |
|
0.5716 |
-0.5120 |
0.0000 |
| C2 |
0.4216 |
-0.6412 |
0.0000 |
|
-0.5716 |
0.5120 |
0.0000 |
| C3 |
0.4216 |
1.9217 |
0.0000 |
|
1.9630 |
0.1319 |
0.0000 |
| C4 |
-0.4216 |
-1.9217 |
0.0000 |
|
-1.9630 |
-0.1319 |
0.0000 |
| H5 |
-1.0823 |
0.6376 |
0.8782 |
|
0.4700 |
-1.1649 |
0.8782 |
| H6 |
-1.0823 |
0.6376 |
-0.8782 |
|
0.4700 |
-1.1649 |
-0.8782 |
| H7 |
1.0823 |
-0.6376 |
0.8782 |
|
-0.4700 |
1.1649 |
0.8782 |
| H8 |
1.0823 |
-0.6376 |
-0.8782 |
|
-0.4700 |
1.1649 |
-0.8782 |
| H9 |
-0.2094 |
2.8173 |
0.0000 |
|
2.7551 |
-0.6249 |
0.0000 |
| H10 |
1.0679 |
1.9696 |
0.8846 |
|
2.1062 |
0.7639 |
0.8846 |
| H11 |
1.0679 |
1.9696 |
-0.8846 |
|
2.1062 |
0.7639 |
-0.8846 |
| H12 |
0.2094 |
-2.8173 |
0.0000 |
|
-2.7551 |
0.6249 |
0.0000 |
| H13 |
-1.0679 |
-1.9696 |
0.8846 |
|
-2.1062 |
-0.7639 |
0.8846 |
| H14 |
-1.0679 |
-1.9696 |
-0.8846 |
|
-2.1062 |
-0.7639 |
-0.8846 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5347 |
1.5332 |
2.5629 |
1.0990 |
1.0990 |
2.1606 |
2.1606 |
2.1864 |
2.1831 |
2.1831 |
3.5156 |
2.8313 |
2.8313 |
| C2 |
1.5347 |
| 2.5629 |
1.5332 |
2.1606 |
2.1606 |
1.0990 |
1.0990 |
3.5156 |
2.8313 |
2.8313 |
2.1864 |
2.1831 |
2.1831 |
| C3 |
1.5332 |
2.5629 |
| 3.9349 |
2.1638 |
2.1638 |
2.7853 |
2.7853 |
1.0955 |
1.0966 |
1.0966 |
4.7438 |
4.2595 |
4.2595 |
| C4 |
2.5629 |
1.5332 |
3.9349 |
| 2.7853 |
2.7853 |
2.1638 |
2.1638 |
4.7438 |
4.2595 |
4.2595 |
1.0955 |
1.0966 |
1.0966 |
| H5 |
1.0990 |
2.1606 |
2.1638 |
2.7853 |
| 1.7565 |
2.5122 |
3.0654 |
2.5069 |
2.5293 |
3.0830 |
3.7916 |
2.6073 |
3.1473 |
| H6 |
1.0990 |
2.1606 |
2.1638 |
2.7853 |
1.7565 |
| 3.0654 |
2.5122 |
2.5069 |
3.0830 |
2.5293 |
3.7916 |
3.1473 |
2.6073 |
| H7 |
2.1606 |
1.0990 |
2.7853 |
2.1638 |
2.5122 |
3.0654 |
| 1.7565 |
3.7916 |
2.6073 |
3.1473 |
2.5069 |
2.5293 |
3.0830 |
| H8 |
2.1606 |
1.0990 |
2.7853 |
2.1638 |
3.0654 |
2.5122 |
1.7565 |
| 3.7916 |
3.1473 |
2.6073 |
2.5069 |
3.0830 |
2.5293 |
| H9 |
2.1864 |
3.5156 |
1.0955 |
4.7438 |
2.5069 |
2.5069 |
3.7916 |
3.7916 |
| 1.7699 |
1.7699 |
5.6502 |
4.9431 |
4.9431 |
| H10 |
2.1831 |
2.8313 |
1.0966 |
4.2595 |
2.5293 |
3.0830 |
2.6073 |
3.1473 |
1.7699 |
| 1.7692 |
4.9431 |
4.4810 |
4.8176 |
| H11 |
2.1831 |
2.8313 |
1.0966 |
4.2595 |
3.0830 |
2.5293 |
3.1473 |
2.6073 |
1.7699 |
1.7692 |
| 4.9431 |
4.8176 |
4.4810 |
| H12 |
3.5156 |
2.1864 |
4.7438 |
1.0955 |
3.7916 |
3.7916 |
2.5069 |
2.5069 |
5.6502 |
4.9431 |
4.9431 |
| 1.7699 |
1.7699 |
| H13 |
2.8313 |
2.1831 |
4.2595 |
1.0966 |
2.6073 |
3.1473 |
2.5293 |
3.0830 |
4.9431 |
4.4810 |
4.8176 |
1.7699 |
| 1.7692 |
| H14 |
2.8313 |
2.1831 |
4.2595 |
1.0966 |
3.1473 |
2.6073 |
3.0830 |
2.5293 |
4.9431 |
4.8176 |
4.4810 |
1.7699 |
1.7692 |
|
Maximum atom distance is 5.6502Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.314 |
|
C2 |
C1 |
C3 |
113.314 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.120 |
|
C1 |
C2 |
H8 |
109.120 |
|
C1 |
C3 |
H9 |
111.471 |
|
C1 |
C3 |
H11 |
111.136 |
|
C1 |
C3 |
H12 |
30.798 |
|
C2 |
C1 |
H5 |
109.120 |
|
C2 |
C1 |
H6 |
109.120 |
|
C2 |
C4 |
H10 |
17.192 |
|
C2 |
C4 |
H13 |
111.136 |
|
C2 |
C4 |
H14 |
111.136 |
|
C3 |
C1 |
H5 |
109.471 |
|
C3 |
C1 |
H6 |
109.471 |
|
C4 |
C2 |
H7 |
109.471 |
|
C4 |
C2 |
H8 |
109.471 |
|
H5 |
C1 |
H6 |
106.091 |
|
H7 |
C2 |
H8 |
106.091 |
|
H9 |
C3 |
H11 |
107.683 |
|
H9 |
C3 |
H12 |
142.269 |
|
H10 |
C4 |
H13 |
94.500 |
|
H10 |
C4 |
H14 |
114.426 |
|
H11 |
C3 |
H12 |
94.014 |
|
H13 |
C4 |
H14 |
107.546 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.