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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/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4216 |
0.6354 |
0.0000 |
|
0.5658 |
-0.5111 |
0.0000 |
| C2 |
0.4216 |
-0.6354 |
0.0000 |
|
-0.5658 |
0.5111 |
0.0000 |
| C3 |
0.4216 |
1.9056 |
0.0000 |
|
1.9471 |
0.1343 |
0.0000 |
| C4 |
-0.4216 |
-1.9056 |
0.0000 |
|
-1.9471 |
-0.1343 |
0.0000 |
| H5 |
-1.0797 |
0.6294 |
0.8776 |
|
0.4624 |
-1.1611 |
0.8776 |
| H6 |
-1.0797 |
0.6294 |
-0.8776 |
|
0.4624 |
-1.1611 |
-0.8776 |
| H7 |
1.0797 |
-0.6294 |
0.8776 |
|
-0.4624 |
1.1611 |
0.8776 |
| H8 |
1.0797 |
-0.6294 |
-0.8776 |
|
-0.4624 |
1.1611 |
-0.8776 |
| H9 |
-0.2040 |
2.8026 |
0.0000 |
|
2.7414 |
-0.6173 |
0.0000 |
| H10 |
1.0655 |
1.9456 |
0.8836 |
|
2.0821 |
0.7653 |
0.8836 |
| H11 |
1.0655 |
1.9456 |
-0.8836 |
|
2.0821 |
0.7653 |
-0.8836 |
| H12 |
0.2040 |
-2.8026 |
0.0000 |
|
-2.7414 |
0.6173 |
0.0000 |
| H13 |
-1.0655 |
-1.9456 |
0.8836 |
|
-2.0821 |
-0.7653 |
0.8836 |
| H14 |
-1.0655 |
-1.9456 |
-0.8836 |
|
-2.0821 |
-0.7653 |
-0.8836 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5250 |
1.5246 |
2.5410 |
1.0970 |
1.0970 |
2.1503 |
2.1503 |
2.1781 |
2.1700 |
2.1700 |
3.4944 |
2.8030 |
2.8030 |
| C2 |
1.5250 |
| 2.5410 |
1.5246 |
2.1503 |
2.1503 |
1.0970 |
1.0970 |
3.4944 |
2.8030 |
2.8030 |
2.1781 |
2.1700 |
2.1700 |
| C3 |
1.5246 |
2.5410 |
| 3.9034 |
2.1570 |
2.1570 |
2.7622 |
2.7622 |
1.0936 |
1.0941 |
1.0941 |
4.7133 |
4.2218 |
4.2218 |
| C4 |
2.5410 |
1.5246 |
3.9034 |
| 2.7622 |
2.7622 |
2.1570 |
2.1570 |
4.7133 |
4.2218 |
4.2218 |
1.0936 |
1.0941 |
1.0941 |
| H5 |
1.0970 |
2.1503 |
2.1570 |
2.7622 |
| 1.7552 |
2.4996 |
3.0543 |
2.5020 |
2.5168 |
3.0719 |
3.7679 |
2.5750 |
3.1197 |
| H6 |
1.0970 |
2.1503 |
2.1570 |
2.7622 |
1.7552 |
| 3.0543 |
2.4996 |
2.5020 |
3.0719 |
2.5168 |
3.7679 |
3.1197 |
2.5750 |
| H7 |
2.1503 |
1.0970 |
2.7622 |
2.1570 |
2.4996 |
3.0543 |
| 1.7552 |
3.7679 |
2.5750 |
3.1197 |
2.5020 |
2.5168 |
3.0719 |
| H8 |
2.1503 |
1.0970 |
2.7622 |
2.1570 |
3.0543 |
2.4996 |
1.7552 |
| 3.7679 |
3.1197 |
2.5750 |
2.5020 |
3.0719 |
2.5168 |
| H9 |
2.1781 |
3.4944 |
1.0936 |
4.7133 |
2.5020 |
2.5020 |
3.7679 |
3.7679 |
| 1.7683 |
1.7683 |
5.6200 |
4.9059 |
4.9059 |
| H10 |
2.1700 |
2.8030 |
1.0941 |
4.2218 |
2.5168 |
3.0719 |
2.5750 |
3.1197 |
1.7683 |
| 1.7673 |
4.9059 |
4.4365 |
4.7755 |
| H11 |
2.1700 |
2.8030 |
1.0941 |
4.2218 |
3.0719 |
2.5168 |
3.1197 |
2.5750 |
1.7683 |
1.7673 |
| 4.9059 |
4.7755 |
4.4365 |
| H12 |
3.4944 |
2.1781 |
4.7133 |
1.0936 |
3.7679 |
3.7679 |
2.5020 |
2.5020 |
5.6200 |
4.9059 |
4.9059 |
| 1.7683 |
1.7683 |
| H13 |
2.8030 |
2.1700 |
4.2218 |
1.0941 |
2.5750 |
3.1197 |
2.5168 |
3.0719 |
4.9059 |
4.4365 |
4.7755 |
1.7683 |
| 1.7673 |
| H14 |
2.8030 |
2.1700 |
4.2218 |
1.0941 |
3.1197 |
2.5750 |
3.0719 |
2.5168 |
4.9059 |
4.7755 |
4.4365 |
1.7683 |
1.7673 |
|
Maximum atom distance is 5.6200Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.862 |
|
C2 |
C1 |
C3 |
112.862 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.098 |
|
C1 |
C2 |
H8 |
109.098 |
|
C1 |
C3 |
H9 |
111.535 |
|
C1 |
C3 |
H11 |
110.849 |
|
C1 |
C3 |
H12 |
30.928 |
|
C2 |
C1 |
H5 |
109.098 |
|
C2 |
C1 |
H6 |
109.098 |
|
C2 |
C4 |
H10 |
17.289 |
|
C2 |
C4 |
H13 |
110.849 |
|
C2 |
C4 |
H14 |
110.849 |
|
C3 |
C1 |
H5 |
109.652 |
|
C3 |
C1 |
H6 |
109.652 |
|
C4 |
C2 |
H7 |
109.652 |
|
C4 |
C2 |
H8 |
109.652 |
|
H5 |
C1 |
H6 |
106.260 |
|
H7 |
C2 |
H8 |
106.260 |
|
H9 |
C3 |
H11 |
107.862 |
|
H9 |
C3 |
H12 |
142.463 |
|
H10 |
C4 |
H13 |
94.105 |
|
H10 |
C4 |
H14 |
114.183 |
|
H11 |
C3 |
H12 |
93.649 |
|
H13 |
C4 |
H14 |
107.728 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.