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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-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4203 |
0.6311 |
0.0000 |
|
0.6870 |
-0.3209 |
0.0000 |
| C2 |
0.4203 |
-0.6311 |
0.0000 |
|
-0.6870 |
0.3209 |
0.0000 |
| C3 |
0.4203 |
1.8934 |
0.0000 |
|
1.8089 |
0.6997 |
0.0000 |
| C4 |
-0.4203 |
-1.8934 |
0.0000 |
|
-1.8089 |
-0.6997 |
0.0000 |
| H5 |
-1.0723 |
0.6232 |
0.8716 |
|
0.7770 |
-0.9666 |
0.8716 |
| H6 |
-1.0723 |
0.6232 |
-0.8716 |
|
0.7770 |
-0.9666 |
-0.8716 |
| H7 |
1.0723 |
-0.6232 |
0.8716 |
|
-0.7770 |
0.9666 |
0.8716 |
| H8 |
1.0723 |
-0.6232 |
-0.8716 |
|
-0.7770 |
0.9666 |
-0.8716 |
| H9 |
-0.1959 |
2.7867 |
0.0000 |
|
2.7846 |
0.2244 |
0.0000 |
| H10 |
1.0607 |
1.9286 |
0.8770 |
|
1.7477 |
1.3381 |
0.8770 |
| H11 |
1.0607 |
1.9286 |
-0.8770 |
|
1.7477 |
1.3381 |
-0.8770 |
| H12 |
0.1959 |
-2.7867 |
0.0000 |
|
-2.7846 |
-0.2244 |
0.0000 |
| H13 |
-1.0607 |
-1.9286 |
0.8770 |
|
-1.7477 |
-1.3381 |
0.8770 |
| H14 |
-1.0607 |
-1.9286 |
-0.8770 |
|
-1.7477 |
-1.3381 |
-0.8770 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5165 |
1.5167 |
2.5245 |
1.0885 |
1.0885 |
2.1356 |
2.1356 |
2.1673 |
2.1555 |
2.1555 |
3.4729 |
2.7805 |
2.7805 |
| C2 |
1.5165 |
| 2.5245 |
1.5167 |
2.1356 |
2.1356 |
1.0885 |
1.0885 |
3.4729 |
2.7805 |
2.7805 |
2.1673 |
2.1555 |
2.1555 |
| C3 |
1.5167 |
2.5245 |
| 3.8790 |
2.1450 |
2.1450 |
2.7419 |
2.7419 |
1.0853 |
1.0865 |
1.0865 |
4.6855 |
4.1917 |
4.1917 |
| C4 |
2.5245 |
1.5167 |
3.8790 |
| 2.7419 |
2.7419 |
2.1450 |
2.1450 |
4.6855 |
4.1917 |
4.1917 |
1.0853 |
1.0865 |
1.0865 |
| H5 |
1.0885 |
2.1356 |
2.1450 |
2.7419 |
| 1.7432 |
2.4804 |
3.0317 |
2.4917 |
2.5007 |
3.0515 |
3.7410 |
2.5518 |
3.0935 |
| H6 |
1.0885 |
2.1356 |
2.1450 |
2.7419 |
1.7432 |
| 3.0317 |
2.4804 |
2.4917 |
3.0515 |
2.5007 |
3.7410 |
3.0935 |
2.5518 |
| H7 |
2.1356 |
1.0885 |
2.7419 |
2.1450 |
2.4804 |
3.0317 |
| 1.7432 |
3.7410 |
2.5518 |
3.0935 |
2.4917 |
2.5007 |
3.0515 |
| H8 |
2.1356 |
1.0885 |
2.7419 |
2.1450 |
3.0317 |
2.4804 |
1.7432 |
| 3.7410 |
3.0935 |
2.5518 |
2.4917 |
3.0515 |
2.5007 |
| H9 |
2.1673 |
3.4729 |
1.0853 |
4.6855 |
2.4917 |
2.4917 |
3.7410 |
3.7410 |
| 1.7563 |
1.7563 |
5.5872 |
4.8736 |
4.8736 |
| H10 |
2.1555 |
2.7805 |
1.0865 |
4.1917 |
2.5007 |
3.0515 |
2.5518 |
3.0935 |
1.7563 |
| 1.7540 |
4.8736 |
4.4022 |
4.7387 |
| H11 |
2.1555 |
2.7805 |
1.0865 |
4.1917 |
3.0515 |
2.5007 |
3.0935 |
2.5518 |
1.7563 |
1.7540 |
| 4.8736 |
4.7387 |
4.4022 |
| H12 |
3.4729 |
2.1673 |
4.6855 |
1.0853 |
3.7410 |
3.7410 |
2.4917 |
2.4917 |
5.5872 |
4.8736 |
4.8736 |
| 1.7563 |
1.7563 |
| H13 |
2.7805 |
2.1555 |
4.1917 |
1.0865 |
2.5518 |
3.0935 |
2.5007 |
3.0515 |
4.8736 |
4.4022 |
4.7387 |
1.7563 |
| 1.7540 |
| H14 |
2.7805 |
2.1555 |
4.1917 |
1.0865 |
3.0935 |
2.5518 |
3.0515 |
2.5007 |
4.8736 |
4.7387 |
4.4022 |
1.7563 |
1.7540 |
|
Maximum atom distance is 5.5872Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.670 |
|
C2 |
C1 |
C3 |
112.670 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.026 |
|
C1 |
C2 |
H8 |
109.026 |
|
C1 |
C3 |
H9 |
111.737 |
|
C1 |
C3 |
H11 |
110.713 |
|
C1 |
C3 |
H12 |
30.918 |
|
C2 |
C1 |
H5 |
109.026 |
|
C2 |
C1 |
H6 |
109.026 |
|
C2 |
C4 |
H10 |
17.301 |
|
C2 |
C4 |
H13 |
110.713 |
|
C2 |
C4 |
H14 |
110.713 |
|
C3 |
C1 |
H5 |
109.757 |
|
C3 |
C1 |
H6 |
109.757 |
|
C4 |
C2 |
H7 |
109.757 |
|
C4 |
C2 |
H8 |
109.757 |
|
H5 |
C1 |
H6 |
106.407 |
|
H7 |
C2 |
H8 |
106.407 |
|
H9 |
C3 |
H11 |
107.937 |
|
H9 |
C3 |
H12 |
142.654 |
|
H10 |
C4 |
H13 |
93.953 |
|
H10 |
C4 |
H14 |
113.998 |
|
H11 |
C3 |
H12 |
93.476 |
|
H13 |
C4 |
H14 |
107.649 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.