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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
MP2/6-31+G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4214 |
0.6360 |
0.0000 |
|
0.5659 |
-0.5118 |
0.0000 |
| C2 |
0.4214 |
-0.6360 |
0.0000 |
|
-0.5659 |
0.5118 |
0.0000 |
| C3 |
0.4214 |
1.9078 |
0.0000 |
|
1.9493 |
0.1314 |
0.0000 |
| C4 |
-0.4214 |
-1.9078 |
0.0000 |
|
-1.9493 |
-0.1314 |
0.0000 |
| H5 |
-1.0761 |
0.6295 |
0.8765 |
|
0.4615 |
-1.1582 |
0.8765 |
| H6 |
-1.0761 |
0.6295 |
-0.8765 |
|
0.4615 |
-1.1582 |
-0.8765 |
| H7 |
1.0761 |
-0.6295 |
0.8765 |
|
-0.4615 |
1.1582 |
0.8765 |
| H8 |
1.0761 |
-0.6295 |
-0.8765 |
|
-0.4615 |
1.1582 |
-0.8765 |
| H9 |
-0.2034 |
2.8014 |
0.0000 |
|
2.7395 |
-0.6200 |
0.0000 |
| H10 |
1.0630 |
1.9465 |
0.8817 |
|
2.0835 |
0.7599 |
0.8817 |
| H11 |
1.0630 |
1.9465 |
-0.8817 |
|
2.0835 |
0.7599 |
-0.8817 |
| H12 |
0.2034 |
-2.8014 |
0.0000 |
|
-2.7395 |
0.6200 |
0.0000 |
| H13 |
-1.0630 |
-1.9465 |
0.8817 |
|
-2.0835 |
-0.7599 |
0.8817 |
| H14 |
-1.0630 |
-1.9465 |
-0.8817 |
|
-2.0835 |
-0.7599 |
-0.8817 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5259 |
1.5257 |
2.5438 |
1.0940 |
1.0940 |
2.1477 |
2.1477 |
2.1763 |
2.1675 |
2.1675 |
3.4937 |
2.8033 |
2.8033 |
| C2 |
1.5259 |
| 2.5438 |
1.5257 |
2.1477 |
2.1477 |
1.0940 |
1.0940 |
3.4937 |
2.8033 |
2.8033 |
2.1763 |
2.1675 |
2.1675 |
| C3 |
1.5257 |
2.5438 |
| 3.9075 |
2.1552 |
2.1552 |
2.7631 |
2.7631 |
1.0904 |
1.0911 |
1.0911 |
4.7142 |
4.2233 |
4.2233 |
| C4 |
2.5438 |
1.5257 |
3.9075 |
| 2.7631 |
2.7631 |
2.1552 |
2.1552 |
4.7142 |
4.2233 |
4.2233 |
1.0904 |
1.0911 |
1.0911 |
| H5 |
1.0940 |
2.1477 |
2.1552 |
2.7631 |
| 1.7530 |
2.4935 |
3.0480 |
2.4994 |
2.5120 |
3.0661 |
3.7652 |
2.5760 |
3.1188 |
| H6 |
1.0940 |
2.1477 |
2.1552 |
2.7631 |
1.7530 |
| 3.0480 |
2.4935 |
2.4994 |
3.0661 |
2.5120 |
3.7652 |
3.1188 |
2.5760 |
| H7 |
2.1477 |
1.0940 |
2.7631 |
2.1552 |
2.4935 |
3.0480 |
| 1.7530 |
3.7652 |
2.5760 |
3.1188 |
2.4994 |
2.5120 |
3.0661 |
| H8 |
2.1477 |
1.0940 |
2.7631 |
2.1552 |
3.0480 |
2.4935 |
1.7530 |
| 3.7652 |
3.1188 |
2.5760 |
2.4994 |
3.0661 |
2.5120 |
| H9 |
2.1763 |
3.4937 |
1.0904 |
4.7142 |
2.4994 |
2.4994 |
3.7652 |
3.7652 |
| 1.7640 |
1.7640 |
5.6175 |
4.9049 |
4.9049 |
| H10 |
2.1675 |
2.8033 |
1.0911 |
4.2233 |
2.5120 |
3.0661 |
2.5760 |
3.1188 |
1.7640 |
| 1.7634 |
4.9049 |
4.4356 |
4.7733 |
| H11 |
2.1675 |
2.8033 |
1.0911 |
4.2233 |
3.0661 |
2.5120 |
3.1188 |
2.5760 |
1.7640 |
1.7634 |
| 4.9049 |
4.7733 |
4.4356 |
| H12 |
3.4937 |
2.1763 |
4.7142 |
1.0904 |
3.7652 |
3.7652 |
2.4994 |
2.4994 |
5.6175 |
4.9049 |
4.9049 |
| 1.7640 |
1.7640 |
| H13 |
2.8033 |
2.1675 |
4.2233 |
1.0911 |
2.5760 |
3.1188 |
2.5120 |
3.0661 |
4.9049 |
4.4356 |
4.7733 |
1.7640 |
| 1.7634 |
| H14 |
2.8033 |
2.1675 |
4.2233 |
1.0911 |
3.1188 |
2.5760 |
3.0661 |
2.5120 |
4.9049 |
4.7733 |
4.4356 |
1.7640 |
1.7634 |
|
Maximum atom distance is 5.6175Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.940 |
|
C2 |
C1 |
C3 |
112.940 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.001 |
|
C1 |
C2 |
H8 |
109.001 |
|
C1 |
C3 |
H9 |
111.507 |
|
C1 |
C3 |
H11 |
110.756 |
|
C1 |
C3 |
H12 |
30.883 |
|
C2 |
C1 |
H5 |
109.001 |
|
C2 |
C1 |
H6 |
109.001 |
|
C2 |
C4 |
H10 |
17.275 |
|
C2 |
C4 |
H13 |
110.756 |
|
C2 |
C4 |
H14 |
110.756 |
|
C3 |
C1 |
H5 |
109.606 |
|
C3 |
C1 |
H6 |
109.606 |
|
C4 |
C2 |
H7 |
109.606 |
|
C4 |
C2 |
H8 |
109.606 |
|
H5 |
C1 |
H6 |
106.480 |
|
H7 |
C2 |
H8 |
106.480 |
|
H9 |
C3 |
H11 |
107.930 |
|
H9 |
C3 |
H12 |
142.389 |
|
H10 |
C4 |
H13 |
94.033 |
|
H10 |
C4 |
H14 |
114.063 |
|
H11 |
C3 |
H12 |
93.590 |
|
H13 |
C4 |
H14 |
107.818 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.