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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
CCD/cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4238 |
0.6400 |
0.0000 |
|
0.5694 |
-0.5147 |
0.0000 |
| C2 |
0.4238 |
-0.6400 |
0.0000 |
|
-0.5694 |
0.5147 |
0.0000 |
| C3 |
0.4238 |
1.9187 |
0.0000 |
|
1.9605 |
0.1321 |
0.0000 |
| C4 |
-0.4238 |
-1.9187 |
0.0000 |
|
-1.9605 |
-0.1321 |
0.0000 |
| H5 |
-1.0891 |
0.6349 |
0.8863 |
|
0.4649 |
-1.1718 |
0.8863 |
| H6 |
-1.0891 |
0.6349 |
-0.8863 |
|
0.4649 |
-1.1718 |
-0.8863 |
| H7 |
1.0891 |
-0.6349 |
0.8863 |
|
-0.4649 |
1.1718 |
0.8863 |
| H8 |
1.0891 |
-0.6349 |
-0.8863 |
|
-0.4649 |
1.1718 |
-0.8863 |
| H9 |
-0.2092 |
2.8239 |
0.0000 |
|
2.7608 |
-0.6291 |
0.0000 |
| H10 |
1.0753 |
1.9608 |
0.8925 |
|
2.0996 |
0.7699 |
0.8925 |
| H11 |
1.0753 |
1.9608 |
-0.8925 |
|
2.0996 |
0.7699 |
-0.8925 |
| H12 |
0.2092 |
-2.8239 |
0.0000 |
|
-2.7608 |
0.6291 |
0.0000 |
| H13 |
-1.0753 |
-1.9608 |
0.8925 |
|
-2.0996 |
-0.7699 |
0.8925 |
| H14 |
-1.0753 |
-1.9608 |
-0.8925 |
|
-2.0996 |
-0.7699 |
-0.8925 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5351 |
1.5341 |
2.5586 |
1.1082 |
1.1082 |
2.1678 |
2.1678 |
2.1944 |
2.1882 |
2.1882 |
3.5212 |
2.8258 |
2.8258 |
| C2 |
1.5351 |
| 2.5586 |
1.5341 |
2.1678 |
2.1678 |
1.1082 |
1.1082 |
3.5212 |
2.8258 |
2.8258 |
2.1944 |
2.1882 |
2.1882 |
| C3 |
1.5341 |
2.5586 |
| 3.9298 |
2.1731 |
2.1731 |
2.7837 |
2.7837 |
1.1045 |
1.1058 |
1.1058 |
4.7474 |
4.2537 |
4.2537 |
| C4 |
2.5586 |
1.5341 |
3.9298 |
| 2.7837 |
2.7837 |
2.1731 |
2.1731 |
4.7474 |
4.2537 |
4.2537 |
1.1045 |
1.1058 |
1.1058 |
| H5 |
1.1082 |
2.1678 |
2.1731 |
2.7837 |
| 1.7725 |
2.5213 |
3.0820 |
2.5202 |
2.5382 |
3.0995 |
3.7992 |
2.5958 |
3.1468 |
| H6 |
1.1082 |
2.1678 |
2.1731 |
2.7837 |
1.7725 |
| 3.0820 |
2.5213 |
2.5202 |
3.0995 |
2.5382 |
3.7992 |
3.1468 |
2.5958 |
| H7 |
2.1678 |
1.1082 |
2.7837 |
2.1731 |
2.5213 |
3.0820 |
| 1.7725 |
3.7992 |
2.5958 |
3.1468 |
2.5202 |
2.5382 |
3.0995 |
| H8 |
2.1678 |
1.1082 |
2.7837 |
2.1731 |
3.0820 |
2.5213 |
1.7725 |
| 3.7992 |
3.1468 |
2.5958 |
2.5202 |
3.0995 |
2.5382 |
| H9 |
2.1944 |
3.5212 |
1.1045 |
4.7474 |
2.5202 |
2.5202 |
3.7992 |
3.7992 |
| 1.7864 |
1.7864 |
5.6632 |
4.9437 |
4.9437 |
| H10 |
2.1882 |
2.8258 |
1.1058 |
4.2537 |
2.5382 |
3.0995 |
2.5958 |
3.1468 |
1.7864 |
| 1.7851 |
4.9437 |
4.4726 |
4.8157 |
| H11 |
2.1882 |
2.8258 |
1.1058 |
4.2537 |
3.0995 |
2.5382 |
3.1468 |
2.5958 |
1.7864 |
1.7851 |
| 4.9437 |
4.8157 |
4.4726 |
| H12 |
3.5212 |
2.1944 |
4.7474 |
1.1045 |
3.7992 |
3.7992 |
2.5202 |
2.5202 |
5.6632 |
4.9437 |
4.9437 |
| 1.7864 |
1.7864 |
| H13 |
2.8258 |
2.1882 |
4.2537 |
1.1058 |
2.5958 |
3.1468 |
2.5382 |
3.0995 |
4.9437 |
4.4726 |
4.8157 |
1.7864 |
| 1.7851 |
| H14 |
2.8258 |
2.1882 |
4.2537 |
1.1058 |
3.1468 |
2.5958 |
3.0995 |
2.5382 |
4.9437 |
4.8157 |
4.4726 |
1.7864 |
1.7851 |
|
Maximum atom distance is 5.6632Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.953 |
|
C2 |
C1 |
C3 |
112.953 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.126 |
|
C1 |
C2 |
H8 |
109.126 |
|
C1 |
C3 |
H9 |
111.502 |
|
C1 |
C3 |
H11 |
110.932 |
|
C1 |
C3 |
H12 |
30.945 |
|
C2 |
C1 |
H5 |
109.126 |
|
C2 |
C1 |
H6 |
109.126 |
|
C2 |
C4 |
H10 |
17.274 |
|
C2 |
C4 |
H13 |
110.932 |
|
C2 |
C4 |
H14 |
110.932 |
|
C3 |
C1 |
H5 |
109.602 |
|
C3 |
C1 |
H6 |
109.602 |
|
C4 |
C2 |
H7 |
109.602 |
|
C4 |
C2 |
H8 |
109.602 |
|
H5 |
C1 |
H6 |
106.205 |
|
H7 |
C2 |
H8 |
106.205 |
|
H9 |
C3 |
H11 |
107.840 |
|
H9 |
C3 |
H12 |
142.447 |
|
H10 |
C4 |
H13 |
94.188 |
|
H10 |
C4 |
H14 |
114.314 |
|
H11 |
C3 |
H12 |
93.710 |
|
H13 |
C4 |
H14 |
107.632 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.