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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/cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4233 |
0.6378 |
0.0000 |
|
0.5671 |
-0.5142 |
0.0000 |
| C2 |
0.4233 |
-0.6378 |
0.0000 |
|
-0.5671 |
0.5142 |
0.0000 |
| C3 |
0.4233 |
1.9126 |
0.0000 |
|
1.9545 |
0.1315 |
0.0000 |
| C4 |
-0.4233 |
-1.9126 |
0.0000 |
|
-1.9545 |
-0.1315 |
0.0000 |
| H5 |
-1.0874 |
0.6313 |
0.8851 |
|
0.4610 |
-1.1698 |
0.8851 |
| H6 |
-1.0874 |
0.6313 |
-0.8851 |
|
0.4610 |
-1.1698 |
-0.8851 |
| H7 |
1.0874 |
-0.6313 |
0.8851 |
|
-0.4610 |
1.1698 |
0.8851 |
| H8 |
1.0874 |
-0.6313 |
-0.8851 |
|
-0.4610 |
1.1698 |
-0.8851 |
| H9 |
-0.2054 |
2.8184 |
0.0000 |
|
2.7556 |
-0.6260 |
0.0000 |
| H10 |
1.0738 |
1.9524 |
0.8908 |
|
2.0915 |
0.7686 |
0.8908 |
| H11 |
1.0738 |
1.9524 |
-0.8908 |
|
2.0915 |
0.7686 |
-0.8908 |
| H12 |
0.2054 |
-2.8184 |
0.0000 |
|
-2.7556 |
0.6260 |
0.0000 |
| H13 |
-1.0738 |
-1.9524 |
0.8908 |
|
-2.0915 |
-0.7686 |
0.8908 |
| H14 |
-1.0738 |
-1.9524 |
-0.8908 |
|
-2.0915 |
-0.7686 |
-0.8908 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5310 |
1.5303 |
2.5504 |
1.1066 |
1.1066 |
2.1625 |
2.1625 |
2.1914 |
2.1824 |
2.1824 |
3.5129 |
2.8153 |
2.8153 |
| C2 |
1.5310 |
| 2.5504 |
1.5303 |
2.1625 |
2.1625 |
1.1066 |
1.1066 |
3.5129 |
2.8153 |
2.8153 |
2.1914 |
2.1824 |
2.1824 |
| C3 |
1.5303 |
2.5504 |
| 3.9178 |
2.1696 |
2.1696 |
2.7742 |
2.7742 |
1.1026 |
1.1037 |
1.1037 |
4.7360 |
4.2395 |
4.2395 |
| C4 |
2.5504 |
1.5303 |
3.9178 |
| 2.7742 |
2.7742 |
2.1696 |
2.1696 |
4.7360 |
4.2395 |
4.2395 |
1.1026 |
1.1037 |
1.1037 |
| H5 |
1.1066 |
2.1625 |
2.1696 |
2.7742 |
| 1.7702 |
2.5148 |
3.0753 |
2.5188 |
2.5330 |
3.0935 |
3.7888 |
2.5838 |
3.1353 |
| H6 |
1.1066 |
2.1625 |
2.1696 |
2.7742 |
1.7702 |
| 3.0753 |
2.5148 |
2.5188 |
3.0935 |
2.5330 |
3.7888 |
3.1353 |
2.5838 |
| H7 |
2.1625 |
1.1066 |
2.7742 |
2.1696 |
2.5148 |
3.0753 |
| 1.7702 |
3.7888 |
2.5838 |
3.1353 |
2.5188 |
2.5330 |
3.0935 |
| H8 |
2.1625 |
1.1066 |
2.7742 |
2.1696 |
3.0753 |
2.5148 |
1.7702 |
| 3.7888 |
3.1353 |
2.5838 |
2.5188 |
3.0935 |
2.5330 |
| H9 |
2.1914 |
3.5129 |
1.1026 |
4.7360 |
2.5188 |
2.5188 |
3.7888 |
3.7888 |
| 1.7831 |
1.7831 |
5.6517 |
4.9303 |
4.9303 |
| H10 |
2.1824 |
2.8153 |
1.1037 |
4.2395 |
2.5330 |
3.0935 |
2.5838 |
3.1353 |
1.7831 |
| 1.7816 |
4.9303 |
4.4565 |
4.7994 |
| H11 |
2.1824 |
2.8153 |
1.1037 |
4.2395 |
3.0935 |
2.5330 |
3.1353 |
2.5838 |
1.7831 |
1.7816 |
| 4.9303 |
4.7994 |
4.4565 |
| H12 |
3.5129 |
2.1914 |
4.7360 |
1.1026 |
3.7888 |
3.7888 |
2.5188 |
2.5188 |
5.6517 |
4.9303 |
4.9303 |
| 1.7831 |
1.7831 |
| H13 |
2.8153 |
2.1824 |
4.2395 |
1.1037 |
2.5838 |
3.1353 |
2.5330 |
3.0935 |
4.9303 |
4.4565 |
4.7994 |
1.7831 |
| 1.7816 |
| H14 |
2.8153 |
2.1824 |
4.2395 |
1.1037 |
3.1353 |
2.5838 |
3.0935 |
2.5330 |
4.9303 |
4.7994 |
4.4565 |
1.7831 |
1.7816 |
|
Maximum atom distance is 5.6517Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.841 |
|
C2 |
C1 |
C3 |
112.841 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.085 |
|
C1 |
C2 |
H8 |
109.085 |
|
C1 |
C3 |
H9 |
111.646 |
|
C1 |
C3 |
H11 |
110.861 |
|
C1 |
C3 |
H12 |
30.952 |
|
C2 |
C1 |
H5 |
109.085 |
|
C2 |
C1 |
H6 |
109.085 |
|
C2 |
C4 |
H10 |
17.290 |
|
C2 |
C4 |
H13 |
110.861 |
|
C2 |
C4 |
H14 |
110.861 |
|
C3 |
C1 |
H5 |
109.689 |
|
C3 |
C1 |
H6 |
109.689 |
|
C4 |
C2 |
H7 |
109.689 |
|
C4 |
C2 |
H8 |
109.689 |
|
H5 |
C1 |
H6 |
106.233 |
|
H7 |
C2 |
H8 |
106.233 |
|
H9 |
C3 |
H11 |
107.843 |
|
H9 |
C3 |
H12 |
142.597 |
|
H10 |
C4 |
H13 |
94.096 |
|
H10 |
C4 |
H14 |
114.242 |
|
H11 |
C3 |
H12 |
93.621 |
|
H13 |
C4 |
H14 |
107.624 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.