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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
HSEh1PBE/6-311G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4193 |
0.6361 |
0.0000 |
|
0.6915 |
-0.3197 |
0.0000 |
| C2 |
0.4193 |
-0.6361 |
0.0000 |
|
-0.6915 |
0.3197 |
0.0000 |
| C3 |
0.4193 |
1.9055 |
0.0000 |
|
1.8217 |
0.6988 |
0.0000 |
| C4 |
-0.4193 |
-1.9055 |
0.0000 |
|
-1.8217 |
-0.6988 |
0.0000 |
| H5 |
-1.0816 |
0.6313 |
0.8752 |
|
0.7856 |
-0.9754 |
0.8752 |
| H6 |
-1.0816 |
0.6313 |
-0.8752 |
|
0.7856 |
-0.9754 |
-0.8752 |
| H7 |
1.0816 |
-0.6313 |
0.8752 |
|
-0.7856 |
0.9754 |
0.8752 |
| H8 |
1.0816 |
-0.6313 |
-0.8752 |
|
-0.7856 |
0.9754 |
-0.8752 |
| H9 |
-0.2050 |
2.8033 |
0.0000 |
|
2.8025 |
0.2154 |
0.0000 |
| H10 |
1.0661 |
1.9542 |
0.8819 |
|
1.7733 |
1.3456 |
0.8819 |
| H11 |
1.0661 |
1.9542 |
-0.8819 |
|
1.7733 |
1.3456 |
-0.8819 |
| H12 |
0.2050 |
-2.8033 |
0.0000 |
|
-2.8025 |
-0.2154 |
0.0000 |
| H13 |
-1.0661 |
-1.9542 |
0.8819 |
|
-1.7733 |
-1.3456 |
0.8819 |
| H14 |
-1.0661 |
-1.9542 |
-0.8819 |
|
-1.7733 |
-1.3456 |
-0.8819 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5236 |
1.5214 |
2.5416 |
1.0976 |
1.0976 |
2.1506 |
2.1506 |
2.1778 |
2.1729 |
2.1729 |
3.4956 |
2.8117 |
2.8117 |
| C2 |
1.5236 |
| 2.5416 |
1.5214 |
2.1506 |
2.1506 |
1.0976 |
1.0976 |
3.4956 |
2.8117 |
2.8117 |
2.1778 |
2.1729 |
2.1729 |
| C3 |
1.5214 |
2.5416 |
| 3.9022 |
2.1546 |
2.1546 |
2.7641 |
2.7641 |
1.0935 |
1.0948 |
1.0948 |
4.7137 |
4.2286 |
4.2286 |
| C4 |
2.5416 |
1.5214 |
3.9022 |
| 2.7641 |
2.7641 |
2.1546 |
2.1546 |
4.7137 |
4.2286 |
4.2286 |
1.0935 |
1.0948 |
1.0948 |
| H5 |
1.0976 |
2.1506 |
2.1546 |
2.7641 |
| 1.7505 |
2.5048 |
3.0558 |
2.5004 |
2.5225 |
3.0741 |
3.7707 |
2.5855 |
3.1261 |
| H6 |
1.0976 |
2.1506 |
2.1546 |
2.7641 |
1.7505 |
| 3.0558 |
2.5048 |
2.5004 |
3.0741 |
2.5225 |
3.7707 |
3.1261 |
2.5855 |
| H7 |
2.1506 |
1.0976 |
2.7641 |
2.1546 |
2.5048 |
3.0558 |
| 1.7505 |
3.7707 |
2.5855 |
3.1261 |
2.5004 |
2.5225 |
3.0741 |
| H8 |
2.1506 |
1.0976 |
2.7641 |
2.1546 |
3.0558 |
2.5048 |
1.7505 |
| 3.7707 |
3.1261 |
2.5855 |
2.5004 |
3.0741 |
2.5225 |
| H9 |
2.1778 |
3.4956 |
1.0935 |
4.7137 |
2.5004 |
2.5004 |
3.7707 |
3.7707 |
| 1.7648 |
1.7648 |
5.6216 |
4.9146 |
4.9146 |
| H10 |
2.1729 |
2.8117 |
1.0948 |
4.2286 |
2.5225 |
3.0741 |
2.5855 |
3.1261 |
1.7648 |
| 1.7638 |
4.9146 |
4.4521 |
4.7888 |
| H11 |
2.1729 |
2.8117 |
1.0948 |
4.2286 |
3.0741 |
2.5225 |
3.1261 |
2.5855 |
1.7648 |
1.7638 |
| 4.9146 |
4.7888 |
4.4521 |
| H12 |
3.4956 |
2.1778 |
4.7137 |
1.0935 |
3.7707 |
3.7707 |
2.5004 |
2.5004 |
5.6216 |
4.9146 |
4.9146 |
| 1.7648 |
1.7648 |
| H13 |
2.8117 |
2.1729 |
4.2286 |
1.0948 |
2.5855 |
3.1261 |
2.5225 |
3.0741 |
4.9146 |
4.4521 |
4.7888 |
1.7648 |
| 1.7638 |
| H14 |
2.8117 |
2.1729 |
4.2286 |
1.0948 |
3.1261 |
2.5855 |
3.0741 |
2.5225 |
4.9146 |
4.7888 |
4.4521 |
1.7648 |
1.7638 |
|
Maximum atom distance is 5.6216Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.162 |
|
C2 |
C1 |
C3 |
113.162 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.177 |
|
C1 |
C2 |
H8 |
109.177 |
|
C1 |
C3 |
H9 |
111.740 |
|
C1 |
C3 |
H11 |
111.269 |
|
C1 |
C3 |
H12 |
30.842 |
|
C2 |
C1 |
H5 |
109.177 |
|
C2 |
C1 |
H6 |
109.177 |
|
C2 |
C4 |
H10 |
17.215 |
|
C2 |
C4 |
H13 |
111.269 |
|
C2 |
C4 |
H14 |
111.269 |
|
C3 |
C1 |
H5 |
109.647 |
|
C3 |
C1 |
H6 |
109.647 |
|
C4 |
C2 |
H7 |
109.647 |
|
C4 |
C2 |
H8 |
109.647 |
|
H5 |
C1 |
H6 |
105.763 |
|
H7 |
C2 |
H8 |
105.763 |
|
H9 |
C3 |
H11 |
107.506 |
|
H9 |
C3 |
H12 |
142.582 |
|
H10 |
C4 |
H13 |
94.595 |
|
H10 |
C4 |
H14 |
114.591 |
|
H11 |
C3 |
H12 |
94.087 |
|
H13 |
C4 |
H14 |
107.330 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.