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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/aug-cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4247 |
0.6371 |
0.0000 |
|
0.6940 |
-0.3234 |
0.0000 |
| C2 |
0.4247 |
-0.6371 |
0.0000 |
|
-0.6940 |
0.3234 |
0.0000 |
| C3 |
0.4247 |
1.9115 |
0.0000 |
|
1.8253 |
0.7090 |
0.0000 |
| C4 |
-0.4247 |
-1.9115 |
0.0000 |
|
-1.8253 |
-0.7090 |
0.0000 |
| H5 |
-1.0856 |
0.6305 |
0.8842 |
|
0.7875 |
-0.9777 |
0.8842 |
| H6 |
-1.0856 |
0.6305 |
-0.8842 |
|
0.7875 |
-0.9777 |
-0.8842 |
| H7 |
1.0856 |
-0.6305 |
0.8842 |
|
-0.7875 |
0.9777 |
0.8842 |
| H8 |
1.0856 |
-0.6305 |
-0.8842 |
|
-0.7875 |
0.9777 |
-0.8842 |
| H9 |
-0.2018 |
2.8163 |
0.0000 |
|
2.8144 |
0.2267 |
0.0000 |
| H10 |
1.0730 |
1.9497 |
0.8897 |
|
1.7649 |
1.3557 |
0.8897 |
| H11 |
1.0730 |
1.9497 |
-0.8897 |
|
1.7649 |
1.3557 |
-0.8897 |
| H12 |
0.2018 |
-2.8163 |
0.0000 |
|
-2.8144 |
-0.2267 |
0.0000 |
| H13 |
-1.0730 |
-1.9497 |
0.8897 |
|
-1.7649 |
-1.3557 |
0.8897 |
| H14 |
-1.0730 |
-1.9497 |
-0.8897 |
|
-1.7649 |
-1.3557 |
-0.8897 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5313 |
1.5315 |
2.5487 |
1.1040 |
1.1040 |
2.1609 |
2.1609 |
2.1905 |
2.1812 |
2.1812 |
3.5097 |
2.8113 |
2.8113 |
| C2 |
1.5313 |
| 2.5487 |
1.5315 |
2.1609 |
2.1609 |
1.1040 |
1.1040 |
3.5097 |
2.8113 |
2.8113 |
2.1905 |
2.1812 |
2.1812 |
| C3 |
1.5315 |
2.5487 |
| 3.9163 |
2.1689 |
2.1689 |
2.7714 |
2.7714 |
1.1004 |
1.1015 |
1.1015 |
4.7331 |
4.2360 |
4.2360 |
| C4 |
2.5487 |
1.5315 |
3.9163 |
| 2.7714 |
2.7714 |
2.1689 |
2.1689 |
4.7331 |
4.2360 |
4.2360 |
1.1004 |
1.1015 |
1.1015 |
| H5 |
1.1040 |
2.1609 |
2.1689 |
2.7714 |
| 1.7684 |
2.5109 |
3.0711 |
2.5181 |
2.5298 |
3.0898 |
3.7841 |
2.5802 |
3.1312 |
| H6 |
1.1040 |
2.1609 |
2.1689 |
2.7714 |
1.7684 |
| 3.0711 |
2.5109 |
2.5181 |
3.0898 |
2.5298 |
3.7841 |
3.1312 |
2.5802 |
| H7 |
2.1609 |
1.1040 |
2.7714 |
2.1689 |
2.5109 |
3.0711 |
| 1.7684 |
3.7841 |
2.5802 |
3.1312 |
2.5181 |
2.5298 |
3.0898 |
| H8 |
2.1609 |
1.1040 |
2.7714 |
2.1689 |
3.0711 |
2.5109 |
1.7684 |
| 3.7841 |
3.1312 |
2.5802 |
2.5181 |
3.0898 |
2.5298 |
| H9 |
2.1905 |
3.5097 |
1.1004 |
4.7331 |
2.5181 |
2.5181 |
3.7841 |
3.7841 |
| 1.7798 |
1.7798 |
5.6470 |
4.9259 |
4.9259 |
| H10 |
2.1812 |
2.8113 |
1.1015 |
4.2360 |
2.5298 |
3.0898 |
2.5802 |
3.1312 |
1.7798 |
| 1.7794 |
4.9259 |
4.4509 |
4.7934 |
| H11 |
2.1812 |
2.8113 |
1.1015 |
4.2360 |
3.0898 |
2.5298 |
3.1312 |
2.5802 |
1.7798 |
1.7794 |
| 4.9259 |
4.7934 |
4.4509 |
| H12 |
3.5097 |
2.1905 |
4.7331 |
1.1004 |
3.7841 |
3.7841 |
2.5181 |
2.5181 |
5.6470 |
4.9259 |
4.9259 |
| 1.7798 |
1.7798 |
| H13 |
2.8113 |
2.1812 |
4.2360 |
1.1015 |
2.5802 |
3.1312 |
2.5298 |
3.0898 |
4.9259 |
4.4509 |
4.7934 |
1.7798 |
| 1.7794 |
| H14 |
2.8113 |
2.1812 |
4.2360 |
1.1015 |
3.1312 |
2.5802 |
3.0898 |
2.5298 |
4.9259 |
4.7934 |
4.4509 |
1.7798 |
1.7794 |
|
Maximum atom distance is 5.6470Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.633 |
|
C2 |
C1 |
C3 |
112.633 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.092 |
|
C1 |
C2 |
H8 |
109.092 |
|
C1 |
C3 |
H9 |
111.620 |
|
C1 |
C3 |
H11 |
110.806 |
|
C1 |
C3 |
H12 |
30.982 |
|
C2 |
C1 |
H5 |
109.092 |
|
C2 |
C1 |
H6 |
109.092 |
|
C2 |
C4 |
H10 |
17.333 |
|
C2 |
C4 |
H13 |
110.806 |
|
C2 |
C4 |
H14 |
110.806 |
|
C3 |
C1 |
H5 |
109.696 |
|
C3 |
C1 |
H6 |
109.696 |
|
C4 |
C2 |
H7 |
109.696 |
|
C4 |
C2 |
H8 |
109.696 |
|
H5 |
C1 |
H6 |
106.439 |
|
H7 |
C2 |
H8 |
106.439 |
|
H9 |
C3 |
H11 |
107.854 |
|
H9 |
C3 |
H12 |
142.601 |
|
H10 |
C4 |
H13 |
94.013 |
|
H10 |
C4 |
H14 |
114.160 |
|
H11 |
C3 |
H12 |
93.571 |
|
H13 |
C4 |
H14 |
107.746 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.