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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
MP2/6-311G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4222 |
0.6367 |
0.0000 |
|
0.5663 |
0.5128 |
0.0000 |
| C2 |
-0.4222 |
-0.6367 |
0.0000 |
|
-0.5663 |
-0.5128 |
0.0000 |
| C3 |
-0.4222 |
1.9101 |
0.0000 |
|
1.9518 |
-0.1313 |
0.0000 |
| C4 |
0.4222 |
-1.9101 |
0.0000 |
|
-1.9518 |
0.1313 |
0.0000 |
| H5 |
1.0799 |
0.6299 |
0.8778 |
|
0.4611 |
1.1620 |
0.8778 |
| H6 |
1.0799 |
0.6299 |
-0.8778 |
|
0.4611 |
1.1620 |
-0.8778 |
| H7 |
-1.0799 |
-0.6299 |
0.8778 |
|
-0.4611 |
-1.1620 |
0.8778 |
| H8 |
-1.0799 |
-0.6299 |
-0.8778 |
|
-0.4611 |
-1.1620 |
-0.8778 |
| H9 |
0.2028 |
2.8070 |
0.0000 |
|
2.7450 |
0.6210 |
0.0000 |
| H10 |
-0.2028 |
-2.8070 |
0.0000 |
|
-2.7450 |
-0.6210 |
0.0000 |
| H11 |
-1.0660 |
1.9514 |
-0.8832 |
|
2.0891 |
-0.7617 |
-0.8832 |
| H12 |
-1.0660 |
1.9514 |
0.8832 |
|
2.0891 |
-0.7617 |
0.8832 |
| H13 |
1.0660 |
-1.9514 |
-0.8832 |
|
-2.0891 |
0.7617 |
-0.8832 |
| H14 |
1.0660 |
-1.9514 |
0.8832 |
|
-2.0891 |
0.7617 |
0.8832 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5278 |
1.5279 |
2.5468 |
1.0969 |
1.0969 |
2.1519 |
2.1519 |
2.1814 |
3.4999 |
2.1734 |
2.1734 |
2.8095 |
2.8095 |
| C2 |
1.5278 |
| 2.5468 |
1.5279 |
2.1519 |
2.1519 |
1.0969 |
1.0969 |
3.4999 |
2.1814 |
2.8095 |
2.8095 |
2.1734 |
2.1734 |
| C3 |
1.5279 |
2.5468 |
| 3.9124 |
2.1600 |
2.1600 |
2.7667 |
2.7667 |
1.0931 |
4.7222 |
1.0938 |
1.0938 |
4.2316 |
4.2316 |
| C4 |
2.5468 |
1.5279 |
3.9124 |
| 2.7667 |
2.7667 |
2.1600 |
2.1600 |
4.7222 |
1.0931 |
4.2316 |
4.2316 |
1.0938 |
1.0938 |
| H5 |
1.0969 |
2.1519 |
2.1600 |
2.7667 |
| 1.7556 |
2.5003 |
3.0551 |
2.5059 |
3.7720 |
3.0745 |
2.5202 |
3.1249 |
2.5814 |
| H6 |
1.0969 |
2.1519 |
2.1600 |
2.7667 |
1.7556 |
| 3.0551 |
2.5003 |
2.5059 |
3.7720 |
2.5202 |
3.0745 |
2.5814 |
3.1249 |
| H7 |
2.1519 |
1.0969 |
2.7667 |
2.1600 |
2.5003 |
3.0551 |
| 1.7556 |
3.7720 |
2.5059 |
3.1249 |
2.5814 |
3.0745 |
2.5202 |
| H8 |
2.1519 |
1.0969 |
2.7667 |
2.1600 |
3.0551 |
2.5003 |
1.7556 |
| 3.7720 |
2.5059 |
2.5814 |
3.1249 |
2.5202 |
3.0745 |
| H9 |
2.1814 |
3.4999 |
1.0931 |
4.7222 |
2.5059 |
2.5059 |
3.7720 |
3.7720 |
| 5.6286 |
1.7669 |
1.7669 |
4.9161 |
4.9161 |
| H10 |
3.4999 |
2.1814 |
4.7222 |
1.0931 |
3.7720 |
3.7720 |
2.5059 |
2.5059 |
5.6286 |
| 4.9161 |
4.9161 |
1.7669 |
1.7669 |
| H11 |
2.1734 |
2.8095 |
1.0938 |
4.2316 |
3.0745 |
2.5202 |
3.1249 |
2.5814 |
1.7669 |
4.9161 |
| 1.7665 |
4.4473 |
4.7853 |
| H12 |
2.1734 |
2.8095 |
1.0938 |
4.2316 |
2.5202 |
3.0745 |
2.5814 |
3.1249 |
1.7669 |
4.9161 |
1.7665 |
| 4.7853 |
4.4473 |
| H13 |
2.8095 |
2.1734 |
4.2316 |
1.0938 |
3.1249 |
2.5814 |
3.0745 |
2.5202 |
4.9161 |
1.7669 |
4.4473 |
4.7853 |
| 1.7665 |
| H14 |
2.8095 |
2.1734 |
4.2316 |
1.0938 |
2.5814 |
3.1249 |
2.5202 |
3.0745 |
4.9161 |
1.7669 |
4.7853 |
4.4473 |
1.7665 |
|
Maximum atom distance is 5.6286Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.908 |
|
C2 |
C1 |
C3 |
112.908 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.040 |
|
C1 |
C2 |
H8 |
109.040 |
|
C1 |
C3 |
H9 |
111.587 |
|
C1 |
C3 |
H11 |
110.903 |
|
C1 |
C3 |
H12 |
110.903 |
|
C2 |
C1 |
H5 |
109.040 |
|
C2 |
C1 |
H6 |
109.040 |
|
C2 |
C4 |
H10 |
111.587 |
|
C2 |
C4 |
H13 |
110.903 |
|
C2 |
C4 |
H14 |
110.903 |
|
C3 |
C1 |
H5 |
109.662 |
|
C3 |
C1 |
H6 |
109.662 |
|
C4 |
C2 |
H7 |
109.662 |
|
C4 |
C2 |
H8 |
109.662 |
|
H5 |
C1 |
H6 |
106.311 |
|
H7 |
C2 |
H8 |
106.311 |
|
H9 |
C3 |
H11 |
107.790 |
|
H9 |
C3 |
H12 |
107.790 |
|
H10 |
C4 |
H13 |
107.790 |
|
H10 |
C4 |
H14 |
107.790 |
|
H11 |
C3 |
H12 |
107.703 |
|
H13 |
C4 |
H14 |
107.703 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.