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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
wB97X-D/6-31G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4221 |
0.6375 |
0.0000 |
|
0.6945 |
-0.3199 |
0.0000 |
| C2 |
0.4221 |
-0.6375 |
0.0000 |
|
-0.6945 |
0.3199 |
0.0000 |
| C3 |
0.4221 |
1.9105 |
0.0000 |
|
1.8236 |
0.7089 |
0.0000 |
| C4 |
-0.4221 |
-1.9105 |
0.0000 |
|
-1.8236 |
-0.7089 |
0.0000 |
| H5 |
-1.0817 |
0.6326 |
0.8774 |
|
0.7904 |
-0.9724 |
0.8774 |
| H6 |
-1.0817 |
0.6326 |
-0.8774 |
|
0.7904 |
-0.9724 |
-0.8774 |
| H7 |
1.0817 |
-0.6326 |
0.8774 |
|
-0.7904 |
0.9724 |
0.8774 |
| H8 |
1.0817 |
-0.6326 |
-0.8774 |
|
-0.7904 |
0.9724 |
-0.8774 |
| H9 |
-0.2035 |
2.8079 |
0.0000 |
|
2.8060 |
0.2276 |
0.0000 |
| H10 |
1.0680 |
1.9520 |
0.8836 |
|
1.7661 |
1.3535 |
0.8836 |
| H11 |
1.0680 |
1.9520 |
-0.8836 |
|
1.7661 |
1.3535 |
-0.8836 |
| H12 |
0.2035 |
-2.8079 |
0.0000 |
|
-2.8060 |
-0.2276 |
0.0000 |
| H13 |
-1.0680 |
-1.9520 |
0.8836 |
|
-1.7661 |
-1.3535 |
0.8836 |
| H14 |
-1.0680 |
-1.9520 |
-0.8836 |
|
-1.7661 |
-1.3535 |
-0.8836 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5292 |
1.5275 |
2.5480 |
1.0977 |
1.0977 |
2.1551 |
2.1551 |
2.1814 |
2.1747 |
2.1747 |
3.5017 |
2.8113 |
2.8113 |
| C2 |
1.5292 |
| 2.5480 |
1.5275 |
2.1551 |
2.1551 |
1.0977 |
1.0977 |
3.5017 |
2.8113 |
2.8113 |
2.1814 |
2.1747 |
2.1747 |
| C3 |
1.5275 |
2.5480 |
| 3.9131 |
2.1597 |
2.1597 |
2.7699 |
2.7699 |
1.0940 |
1.0952 |
1.0952 |
4.7234 |
4.2332 |
4.2332 |
| C4 |
2.5480 |
1.5275 |
3.9131 |
| 2.7699 |
2.7699 |
2.1597 |
2.1597 |
4.7234 |
4.2332 |
4.2332 |
1.0940 |
1.0952 |
1.0952 |
| H5 |
1.0977 |
2.1551 |
2.1597 |
2.7699 |
| 1.7548 |
2.5062 |
3.0595 |
2.5045 |
2.5223 |
3.0762 |
3.7761 |
2.5847 |
3.1276 |
| H6 |
1.0977 |
2.1551 |
2.1597 |
2.7699 |
1.7548 |
| 3.0595 |
2.5062 |
2.5045 |
3.0762 |
2.5223 |
3.7761 |
3.1276 |
2.5847 |
| H7 |
2.1551 |
1.0977 |
2.7699 |
2.1597 |
2.5062 |
3.0595 |
| 1.7548 |
3.7761 |
2.5847 |
3.1276 |
2.5045 |
2.5223 |
3.0762 |
| H8 |
2.1551 |
1.0977 |
2.7699 |
2.1597 |
3.0595 |
2.5062 |
1.7548 |
| 3.7761 |
3.1276 |
2.5847 |
2.5045 |
3.0762 |
2.5223 |
| H9 |
2.1814 |
3.5017 |
1.0940 |
4.7234 |
2.5045 |
2.5045 |
3.7761 |
3.7761 |
| 1.7691 |
1.7691 |
5.6305 |
4.9178 |
4.9178 |
| H10 |
2.1747 |
2.8113 |
1.0952 |
4.2332 |
2.5223 |
3.0762 |
2.5847 |
3.1276 |
1.7691 |
| 1.7672 |
4.9178 |
4.4502 |
4.7882 |
| H11 |
2.1747 |
2.8113 |
1.0952 |
4.2332 |
3.0762 |
2.5223 |
3.1276 |
2.5847 |
1.7691 |
1.7672 |
| 4.9178 |
4.7882 |
4.4502 |
| H12 |
3.5017 |
2.1814 |
4.7234 |
1.0940 |
3.7761 |
3.7761 |
2.5045 |
2.5045 |
5.6305 |
4.9178 |
4.9178 |
| 1.7691 |
1.7691 |
| H13 |
2.8113 |
2.1747 |
4.2332 |
1.0952 |
2.5847 |
3.1276 |
2.5223 |
3.0762 |
4.9178 |
4.4502 |
4.7882 |
1.7691 |
| 1.7672 |
| H14 |
2.8113 |
2.1747 |
4.2332 |
1.0952 |
3.1276 |
2.5847 |
3.0762 |
2.5223 |
4.9178 |
4.7882 |
4.4502 |
1.7691 |
1.7672 |
|
Maximum atom distance is 5.6305Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.933 |
|
C2 |
C1 |
C3 |
112.933 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.150 |
|
C1 |
C2 |
H8 |
109.150 |
|
C1 |
C3 |
H9 |
111.563 |
|
C1 |
C3 |
H11 |
110.951 |
|
C1 |
C3 |
H12 |
30.901 |
|
C2 |
C1 |
H5 |
109.150 |
|
C2 |
C1 |
H6 |
109.150 |
|
C2 |
C4 |
H10 |
17.264 |
|
C2 |
C4 |
H13 |
110.951 |
|
C2 |
C4 |
H14 |
110.951 |
|
C3 |
C1 |
H5 |
109.622 |
|
C3 |
C1 |
H6 |
109.622 |
|
C4 |
C2 |
H7 |
109.622 |
|
C4 |
C2 |
H8 |
109.622 |
|
H5 |
C1 |
H6 |
106.133 |
|
H7 |
C2 |
H8 |
106.133 |
|
H9 |
C3 |
H11 |
107.824 |
|
H9 |
C3 |
H12 |
142.464 |
|
H10 |
C4 |
H13 |
94.233 |
|
H10 |
C4 |
H14 |
114.242 |
|
H11 |
C3 |
H12 |
93.740 |
|
H13 |
C4 |
H14 |
107.559 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.