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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/TZVP
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4229 |
0.6370 |
0.0000 |
|
0.6932 |
-0.3226 |
0.0000 |
| C2 |
0.4229 |
-0.6370 |
0.0000 |
|
-0.6932 |
0.3226 |
0.0000 |
| C3 |
0.4229 |
1.9115 |
0.0000 |
|
1.8265 |
0.7046 |
0.0000 |
| C4 |
-0.4229 |
-1.9115 |
0.0000 |
|
-1.8265 |
-0.7046 |
0.0000 |
| H5 |
-1.0778 |
0.6306 |
0.8800 |
|
0.7850 |
-0.9711 |
0.8800 |
| H6 |
-1.0778 |
0.6306 |
-0.8800 |
|
0.7850 |
-0.9711 |
-0.8800 |
| H7 |
1.0778 |
-0.6306 |
0.8800 |
|
-0.7850 |
0.9711 |
0.8800 |
| H8 |
1.0778 |
-0.6306 |
-0.8800 |
|
-0.7850 |
0.9711 |
-0.8800 |
| H9 |
-0.2033 |
2.8081 |
0.0000 |
|
2.8068 |
0.2199 |
0.0000 |
| H10 |
1.0662 |
1.9496 |
0.8848 |
|
1.7677 |
1.3464 |
0.8848 |
| H11 |
1.0662 |
1.9496 |
-0.8848 |
|
1.7677 |
1.3464 |
-0.8848 |
| H12 |
0.2033 |
-2.8081 |
0.0000 |
|
-2.8068 |
-0.2199 |
0.0000 |
| H13 |
-1.0662 |
-1.9496 |
0.8848 |
|
-1.7677 |
-1.3464 |
0.8848 |
| H14 |
-1.0662 |
-1.9496 |
-0.8848 |
|
-1.7677 |
-1.3464 |
-0.8848 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5292 |
1.5296 |
2.5485 |
1.0970 |
1.0970 |
2.1526 |
2.1526 |
2.1821 |
2.1733 |
2.1733 |
3.5016 |
2.8084 |
2.8084 |
| C2 |
1.5292 |
| 2.5485 |
1.5296 |
2.1526 |
2.1526 |
1.0970 |
1.0970 |
3.5016 |
2.8084 |
2.8084 |
2.1821 |
2.1733 |
2.1733 |
| C3 |
1.5296 |
2.5485 |
| 3.9155 |
2.1604 |
2.1604 |
2.7687 |
2.7687 |
1.0936 |
1.0946 |
1.0946 |
4.7247 |
4.2318 |
4.2318 |
| C4 |
2.5485 |
1.5296 |
3.9155 |
| 2.7687 |
2.7687 |
2.1604 |
2.1604 |
4.7247 |
4.2318 |
4.2318 |
1.0936 |
1.0946 |
1.0946 |
| H5 |
1.0970 |
2.1526 |
2.1604 |
2.7687 |
| 1.7601 |
2.4975 |
3.0554 |
2.5062 |
2.5173 |
3.0743 |
3.7737 |
2.5802 |
3.1260 |
| H6 |
1.0970 |
2.1526 |
2.1604 |
2.7687 |
1.7601 |
| 3.0554 |
2.4975 |
2.5062 |
3.0743 |
2.5173 |
3.7737 |
3.1260 |
2.5802 |
| H7 |
2.1526 |
1.0970 |
2.7687 |
2.1604 |
2.4975 |
3.0554 |
| 1.7601 |
3.7737 |
2.5802 |
3.1260 |
2.5062 |
2.5173 |
3.0743 |
| H8 |
2.1526 |
1.0970 |
2.7687 |
2.1604 |
3.0554 |
2.4975 |
1.7601 |
| 3.7737 |
3.1260 |
2.5802 |
2.5062 |
3.0743 |
2.5173 |
| H9 |
2.1821 |
3.5016 |
1.0936 |
4.7247 |
2.5062 |
2.5062 |
3.7737 |
3.7737 |
| 1.7697 |
1.7697 |
5.6309 |
4.9156 |
4.9156 |
| H10 |
2.1733 |
2.8084 |
1.0946 |
4.2318 |
2.5173 |
3.0743 |
2.5802 |
3.1260 |
1.7697 |
| 1.7696 |
4.9156 |
4.4442 |
4.7835 |
| H11 |
2.1733 |
2.8084 |
1.0946 |
4.2318 |
3.0743 |
2.5173 |
3.1260 |
2.5802 |
1.7697 |
1.7696 |
| 4.9156 |
4.7835 |
4.4442 |
| H12 |
3.5016 |
2.1821 |
4.7247 |
1.0936 |
3.7737 |
3.7737 |
2.5062 |
2.5062 |
5.6309 |
4.9156 |
4.9156 |
| 1.7697 |
1.7697 |
| H13 |
2.8084 |
2.1733 |
4.2318 |
1.0946 |
2.5802 |
3.1260 |
2.5173 |
3.0743 |
4.9156 |
4.4442 |
4.7835 |
1.7697 |
| 1.7696 |
| H14 |
2.8084 |
2.1733 |
4.2318 |
1.0946 |
3.1260 |
2.5802 |
3.0743 |
2.5173 |
4.9156 |
4.7835 |
4.4442 |
1.7697 |
1.7696 |
|
Maximum atom distance is 5.6309Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.854 |
|
C2 |
C1 |
C3 |
112.854 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.984 |
|
C1 |
C2 |
H8 |
108.984 |
|
C1 |
C3 |
H9 |
111.500 |
|
C1 |
C3 |
H11 |
110.729 |
|
C1 |
C3 |
H12 |
30.905 |
|
C2 |
C1 |
H5 |
108.984 |
|
C2 |
C1 |
H6 |
108.984 |
|
C2 |
C4 |
H10 |
17.293 |
|
C2 |
C4 |
H13 |
110.729 |
|
C2 |
C4 |
H14 |
110.729 |
|
C3 |
C1 |
H5 |
109.573 |
|
C3 |
C1 |
H6 |
109.573 |
|
C4 |
C2 |
H7 |
109.573 |
|
C4 |
C2 |
H8 |
109.573 |
|
H5 |
C1 |
H6 |
106.682 |
|
H7 |
C2 |
H8 |
106.682 |
|
H9 |
C3 |
H11 |
107.941 |
|
H9 |
C3 |
H12 |
142.405 |
|
H10 |
C4 |
H13 |
93.987 |
|
H10 |
C4 |
H14 |
114.050 |
|
H11 |
C3 |
H12 |
93.556 |
|
H13 |
C4 |
H14 |
107.861 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.