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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
QCISD/6-31G(2df,p)
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4239 |
0.6369 |
0.0000 |
|
0.5659 |
-0.5150 |
0.0000 |
| C2 |
0.4239 |
-0.6369 |
0.0000 |
|
-0.5659 |
0.5150 |
0.0000 |
| C3 |
0.4239 |
1.9103 |
0.0000 |
|
1.9523 |
0.1317 |
0.0000 |
| C4 |
-0.4239 |
-1.9103 |
0.0000 |
|
-1.9523 |
-0.1317 |
0.0000 |
| H5 |
-1.0815 |
0.6323 |
0.8770 |
|
0.4624 |
-1.1643 |
0.8770 |
| H6 |
-1.0815 |
0.6323 |
-0.8770 |
|
0.4624 |
-1.1643 |
-0.8770 |
| H7 |
1.0815 |
-0.6323 |
0.8770 |
|
-0.4624 |
1.1643 |
0.8770 |
| H8 |
1.0815 |
-0.6323 |
-0.8770 |
|
-0.4624 |
1.1643 |
-0.8770 |
| H9 |
-0.2001 |
2.8075 |
0.0000 |
|
2.7454 |
-0.6203 |
0.0000 |
| H10 |
1.0685 |
1.9509 |
0.8828 |
|
2.0895 |
0.7628 |
0.8828 |
| H11 |
1.0685 |
1.9509 |
-0.8828 |
|
2.0895 |
0.7628 |
-0.8828 |
| H12 |
0.2001 |
-2.8075 |
0.0000 |
|
-2.7454 |
0.6203 |
0.0000 |
| H13 |
-1.0685 |
-1.9509 |
0.8828 |
|
-2.0895 |
-0.7628 |
0.8828 |
| H14 |
-1.0685 |
-1.9509 |
-0.8828 |
|
-2.0895 |
-0.7628 |
-0.8828 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5302 |
1.5299 |
2.5472 |
1.0961 |
1.0961 |
2.1555 |
2.1555 |
2.1821 |
2.1756 |
2.1756 |
3.5005 |
2.8092 |
2.8092 |
| C2 |
1.5302 |
| 2.5472 |
1.5299 |
2.1555 |
2.1555 |
1.0961 |
1.0961 |
3.5005 |
2.8092 |
2.8092 |
2.1821 |
2.1756 |
2.1756 |
| C3 |
1.5299 |
2.5472 |
| 3.9135 |
2.1607 |
2.1607 |
2.7688 |
2.7688 |
1.0929 |
1.0938 |
1.0938 |
4.7231 |
4.2327 |
4.2327 |
| C4 |
2.5472 |
1.5299 |
3.9135 |
| 2.7688 |
2.7688 |
2.1607 |
2.1607 |
4.7231 |
4.2327 |
4.2327 |
1.0929 |
1.0938 |
1.0938 |
| H5 |
1.0961 |
2.1555 |
2.1607 |
2.7688 |
| 1.7539 |
2.5056 |
3.0584 |
2.5055 |
2.5222 |
3.0754 |
3.7741 |
2.5832 |
3.1257 |
| H6 |
1.0961 |
2.1555 |
2.1607 |
2.7688 |
1.7539 |
| 3.0584 |
2.5056 |
2.5055 |
3.0754 |
2.5222 |
3.7741 |
3.1257 |
2.5832 |
| H7 |
2.1555 |
1.0961 |
2.7688 |
2.1607 |
2.5056 |
3.0584 |
| 1.7539 |
3.7741 |
2.5832 |
3.1257 |
2.5055 |
2.5222 |
3.0754 |
| H8 |
2.1555 |
1.0961 |
2.7688 |
2.1607 |
3.0584 |
2.5056 |
1.7539 |
| 3.7741 |
3.1257 |
2.5832 |
2.5055 |
3.0754 |
2.5222 |
| H9 |
2.1821 |
3.5005 |
1.0929 |
4.7231 |
2.5055 |
2.5055 |
3.7741 |
3.7741 |
| 1.7671 |
1.7671 |
5.6292 |
4.9169 |
4.9169 |
| H10 |
2.1756 |
2.8092 |
1.0938 |
4.2327 |
2.5222 |
3.0754 |
2.5832 |
3.1257 |
1.7671 |
| 1.7656 |
4.9169 |
4.4487 |
4.7863 |
| H11 |
2.1756 |
2.8092 |
1.0938 |
4.2327 |
3.0754 |
2.5222 |
3.1257 |
2.5832 |
1.7671 |
1.7656 |
| 4.9169 |
4.7863 |
4.4487 |
| H12 |
3.5005 |
2.1821 |
4.7231 |
1.0929 |
3.7741 |
3.7741 |
2.5055 |
2.5055 |
5.6292 |
4.9169 |
4.9169 |
| 1.7671 |
1.7671 |
| H13 |
2.8092 |
2.1756 |
4.2327 |
1.0938 |
2.5832 |
3.1257 |
2.5222 |
3.0754 |
4.9169 |
4.4487 |
4.7863 |
1.7671 |
| 1.7656 |
| H14 |
2.8092 |
2.1756 |
4.2327 |
1.0938 |
3.1257 |
2.5832 |
3.0754 |
2.5222 |
4.9169 |
4.7863 |
4.4487 |
1.7671 |
1.7656 |
|
Maximum atom distance is 5.6292Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.692 |
|
C2 |
C1 |
C3 |
112.692 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.203 |
|
C1 |
C2 |
H8 |
109.203 |
|
C1 |
C3 |
H9 |
111.520 |
|
C1 |
C3 |
H11 |
110.947 |
|
C1 |
C3 |
H12 |
30.942 |
|
C2 |
C1 |
H5 |
109.203 |
|
C2 |
C1 |
H6 |
109.203 |
|
C2 |
C4 |
H10 |
17.305 |
|
C2 |
C4 |
H13 |
110.947 |
|
C2 |
C4 |
H14 |
110.947 |
|
C3 |
C1 |
H5 |
109.633 |
|
C3 |
C1 |
H6 |
109.633 |
|
C4 |
C2 |
H7 |
109.633 |
|
C4 |
C2 |
H8 |
109.633 |
|
H5 |
C1 |
H6 |
106.271 |
|
H7 |
C2 |
H8 |
106.271 |
|
H9 |
C3 |
H11 |
107.820 |
|
H9 |
C3 |
H12 |
142.462 |
|
H10 |
C4 |
H13 |
94.205 |
|
H10 |
C4 |
H14 |
114.204 |
|
H11 |
C3 |
H12 |
93.727 |
|
H13 |
C4 |
H14 |
107.622 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.