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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
MP4/3-21G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4344 |
0.6450 |
0.0000 |
|
0.5715 |
-0.5274 |
0.0000 |
| C2 |
0.4344 |
-0.6450 |
0.0000 |
|
-0.5715 |
0.5274 |
0.0000 |
| C3 |
0.4344 |
1.9362 |
0.0000 |
|
1.9797 |
0.1350 |
0.0000 |
| C4 |
-0.4344 |
-1.9362 |
0.0000 |
|
-1.9797 |
-0.1350 |
0.0000 |
| H5 |
-1.0874 |
0.6371 |
0.8880 |
|
0.4644 |
-1.1716 |
0.8880 |
| H6 |
-1.0874 |
0.6371 |
-0.8880 |
|
0.4644 |
-1.1716 |
-0.8880 |
| H7 |
1.0874 |
-0.6371 |
0.8880 |
|
-0.4644 |
1.1716 |
0.8880 |
| H8 |
1.0874 |
-0.6371 |
-0.8880 |
|
-0.4644 |
1.1716 |
-0.8880 |
| H9 |
-0.1960 |
2.8374 |
0.0000 |
|
2.7746 |
-0.6250 |
0.0000 |
| H10 |
1.0784 |
1.9613 |
0.8918 |
|
2.1024 |
0.7677 |
0.8918 |
| H11 |
1.0784 |
1.9613 |
-0.8918 |
|
2.1024 |
0.7677 |
-0.8918 |
| H12 |
0.1960 |
-2.8374 |
0.0000 |
|
-2.7746 |
0.6250 |
0.0000 |
| H13 |
-1.0784 |
-1.9613 |
0.8918 |
|
-2.1024 |
-0.7677 |
0.8918 |
| H14 |
-1.0784 |
-1.9613 |
-0.8918 |
|
-2.1024 |
-0.7677 |
-0.8918 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5553 |
1.5562 |
2.5812 |
1.1023 |
1.1023 |
2.1790 |
2.1790 |
2.2053 |
2.1946 |
2.1946 |
3.5390 |
2.8289 |
2.8289 |
| C2 |
1.5553 |
| 2.5812 |
1.5562 |
2.1790 |
2.1790 |
1.1023 |
1.1023 |
3.5390 |
2.8289 |
2.8289 |
2.2053 |
2.1946 |
2.1946 |
| C3 |
1.5562 |
2.5812 |
| 3.9686 |
2.1890 |
2.1890 |
2.7994 |
2.7994 |
1.0998 |
1.1003 |
1.1003 |
4.7795 |
4.2748 |
4.2748 |
| C4 |
2.5812 |
1.5562 |
3.9686 |
| 2.7994 |
2.7994 |
2.1890 |
2.1890 |
4.7795 |
4.2748 |
4.2748 |
1.0998 |
1.1003 |
1.1003 |
| H5 |
1.1023 |
2.1790 |
2.1890 |
2.7994 |
| 1.7760 |
2.5205 |
3.0834 |
2.5346 |
2.5385 |
3.1003 |
3.8089 |
2.5984 |
3.1495 |
| H6 |
1.1023 |
2.1790 |
2.1890 |
2.7994 |
1.7760 |
| 3.0834 |
2.5205 |
2.5346 |
3.1003 |
2.5385 |
3.8089 |
3.1495 |
2.5984 |
| H7 |
2.1790 |
1.1023 |
2.7994 |
2.1890 |
2.5205 |
3.0834 |
| 1.7760 |
3.8089 |
2.5984 |
3.1495 |
2.5346 |
2.5385 |
3.1003 |
| H8 |
2.1790 |
1.1023 |
2.7994 |
2.1890 |
3.0834 |
2.5205 |
1.7760 |
| 3.8089 |
3.1495 |
2.5984 |
2.5346 |
3.1003 |
2.5385 |
| H9 |
2.2053 |
3.5390 |
1.0998 |
4.7795 |
2.5346 |
2.5346 |
3.8089 |
3.8089 |
| 1.7852 |
1.7852 |
5.6882 |
4.9599 |
4.9599 |
| H10 |
2.1946 |
2.8289 |
1.1003 |
4.2748 |
2.5385 |
3.1003 |
2.5984 |
3.1495 |
1.7852 |
| 1.7836 |
4.9599 |
4.4764 |
4.8186 |
| H11 |
2.1946 |
2.8289 |
1.1003 |
4.2748 |
3.1003 |
2.5385 |
3.1495 |
2.5984 |
1.7852 |
1.7836 |
| 4.9599 |
4.8186 |
4.4764 |
| H12 |
3.5390 |
2.2053 |
4.7795 |
1.0998 |
3.8089 |
3.8089 |
2.5346 |
2.5346 |
5.6882 |
4.9599 |
4.9599 |
| 1.7852 |
1.7852 |
| H13 |
2.8289 |
2.1946 |
4.2748 |
1.1003 |
2.5984 |
3.1495 |
2.5385 |
3.1003 |
4.9599 |
4.4764 |
4.8186 |
1.7852 |
| 1.7836 |
| H14 |
2.8289 |
2.1946 |
4.2748 |
1.1003 |
3.1495 |
2.5984 |
3.1003 |
2.5385 |
4.9599 |
4.8186 |
4.4764 |
1.7852 |
1.7836 |
|
Maximum atom distance is 5.6882Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.106 |
|
C2 |
C1 |
C3 |
112.106 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.963 |
|
C1 |
C2 |
H8 |
108.963 |
|
C1 |
C3 |
H9 |
111.092 |
|
C1 |
C3 |
H11 |
110.222 |
|
C1 |
C3 |
H12 |
31.076 |
|
C2 |
C1 |
H5 |
108.963 |
|
C2 |
C1 |
H6 |
108.963 |
|
C2 |
C4 |
H10 |
17.448 |
|
C2 |
C4 |
H13 |
110.222 |
|
C2 |
C4 |
H14 |
110.222 |
|
C3 |
C1 |
H5 |
109.673 |
|
C3 |
C1 |
H6 |
109.673 |
|
C4 |
C2 |
H7 |
109.673 |
|
C4 |
C2 |
H8 |
109.673 |
|
H5 |
C1 |
H6 |
107.339 |
|
H7 |
C2 |
H8 |
107.339 |
|
H9 |
C3 |
H11 |
108.469 |
|
H9 |
C3 |
H12 |
142.168 |
|
H10 |
C4 |
H13 |
93.372 |
|
H10 |
C4 |
H14 |
113.391 |
|
H11 |
C3 |
H12 |
92.979 |
|
H13 |
C4 |
H14 |
108.290 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.