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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/6-311G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4218 |
0.6360 |
0.0000 |
|
0.6923 |
-0.3211 |
0.0000 |
| C2 |
0.4218 |
-0.6360 |
0.0000 |
|
-0.6923 |
0.3211 |
0.0000 |
| C3 |
0.4218 |
1.9077 |
0.0000 |
|
1.8223 |
0.7046 |
0.0000 |
| C4 |
-0.4218 |
-1.9077 |
0.0000 |
|
-1.8223 |
-0.7046 |
0.0000 |
| H5 |
-1.0789 |
0.6297 |
0.8776 |
|
0.7851 |
-0.9716 |
0.8776 |
| H6 |
-1.0789 |
0.6297 |
-0.8776 |
|
0.7851 |
-0.9716 |
-0.8776 |
| H7 |
1.0789 |
-0.6297 |
0.8776 |
|
-0.7851 |
0.9716 |
0.8776 |
| H8 |
1.0789 |
-0.6297 |
-0.8776 |
|
-0.7851 |
0.9716 |
-0.8776 |
| H9 |
-0.2025 |
2.8047 |
0.0000 |
|
2.8031 |
0.2226 |
0.0000 |
| H10 |
1.0654 |
1.9487 |
0.8829 |
|
1.7658 |
1.3470 |
0.8829 |
| H11 |
1.0654 |
1.9487 |
-0.8829 |
|
1.7658 |
1.3470 |
-0.8829 |
| H12 |
0.2025 |
-2.8047 |
0.0000 |
|
-2.8031 |
-0.2226 |
0.0000 |
| H13 |
-1.0654 |
-1.9487 |
0.8829 |
|
-1.7658 |
-1.3470 |
0.8829 |
| H14 |
-1.0654 |
-1.9487 |
-0.8829 |
|
-1.7658 |
-1.3470 |
-0.8829 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5264 |
1.5261 |
2.5437 |
1.0963 |
1.0963 |
2.1504 |
2.1504 |
2.1797 |
2.1713 |
2.1713 |
3.4969 |
2.8061 |
2.8061 |
| C2 |
1.5264 |
| 2.5437 |
1.5261 |
2.1504 |
2.1504 |
1.0963 |
1.0963 |
3.4969 |
2.8061 |
2.8061 |
2.1797 |
2.1713 |
2.1713 |
| C3 |
1.5261 |
2.5437 |
| 3.9076 |
2.1577 |
2.1577 |
2.7641 |
2.7641 |
1.0928 |
1.0934 |
1.0934 |
4.7175 |
4.2265 |
4.2265 |
| C4 |
2.5437 |
1.5261 |
3.9076 |
| 2.7641 |
2.7641 |
2.1577 |
2.1577 |
4.7175 |
4.2265 |
4.2265 |
1.0928 |
1.0934 |
1.0934 |
| H5 |
1.0963 |
2.1504 |
2.1577 |
2.7641 |
| 1.7552 |
2.4983 |
3.0533 |
2.5038 |
2.5175 |
3.0720 |
3.7692 |
2.5784 |
3.1221 |
| H6 |
1.0963 |
2.1504 |
2.1577 |
2.7641 |
1.7552 |
| 3.0533 |
2.4983 |
2.5038 |
3.0720 |
2.5175 |
3.7692 |
3.1221 |
2.5784 |
| H7 |
2.1504 |
1.0963 |
2.7641 |
2.1577 |
2.4983 |
3.0533 |
| 1.7552 |
3.7692 |
2.5784 |
3.1221 |
2.5038 |
2.5175 |
3.0720 |
| H8 |
2.1504 |
1.0963 |
2.7641 |
2.1577 |
3.0533 |
2.4983 |
1.7552 |
| 3.7692 |
3.1221 |
2.5784 |
2.5038 |
3.0720 |
2.5175 |
| H9 |
2.1797 |
3.4969 |
1.0928 |
4.7175 |
2.5038 |
2.5038 |
3.7692 |
3.7692 |
| 1.7663 |
1.7663 |
5.6239 |
4.9111 |
4.9111 |
| H10 |
2.1713 |
2.8061 |
1.0934 |
4.2265 |
2.5175 |
3.0720 |
2.5784 |
3.1221 |
1.7663 |
| 1.7659 |
4.9111 |
4.4418 |
4.7800 |
| H11 |
2.1713 |
2.8061 |
1.0934 |
4.2265 |
3.0720 |
2.5175 |
3.1221 |
2.5784 |
1.7663 |
1.7659 |
| 4.9111 |
4.7800 |
4.4418 |
| H12 |
3.4969 |
2.1797 |
4.7175 |
1.0928 |
3.7692 |
3.7692 |
2.5038 |
2.5038 |
5.6239 |
4.9111 |
4.9111 |
| 1.7663 |
1.7663 |
| H13 |
2.8061 |
2.1713 |
4.2265 |
1.0934 |
2.5784 |
3.1221 |
2.5175 |
3.0720 |
4.9111 |
4.4418 |
4.7800 |
1.7663 |
| 1.7659 |
| H14 |
2.8061 |
2.1713 |
4.2265 |
1.0934 |
3.1221 |
2.5784 |
3.0720 |
2.5175 |
4.9111 |
4.7800 |
4.4418 |
1.7663 |
1.7659 |
|
Maximum atom distance is 5.6239Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.885 |
|
C2 |
C1 |
C3 |
112.885 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.052 |
|
C1 |
C2 |
H8 |
109.052 |
|
C1 |
C3 |
H9 |
111.599 |
|
C1 |
C3 |
H11 |
110.892 |
|
C1 |
C3 |
H12 |
30.895 |
|
C2 |
C1 |
H5 |
109.052 |
|
C2 |
C1 |
H6 |
109.052 |
|
C2 |
C4 |
H10 |
17.280 |
|
C2 |
C4 |
H13 |
110.892 |
|
C2 |
C4 |
H14 |
110.892 |
|
C3 |
C1 |
H5 |
109.641 |
|
C3 |
C1 |
H6 |
109.641 |
|
C4 |
C2 |
H7 |
109.641 |
|
C4 |
C2 |
H8 |
109.641 |
|
H5 |
C1 |
H6 |
106.356 |
|
H7 |
C2 |
H8 |
106.356 |
|
H9 |
C3 |
H11 |
107.791 |
|
H9 |
C3 |
H12 |
142.494 |
|
H10 |
C4 |
H13 |
94.163 |
|
H10 |
C4 |
H14 |
114.205 |
|
H11 |
C3 |
H12 |
93.714 |
|
H13 |
C4 |
H14 |
107.712 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.