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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
CID/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4210 |
0.6361 |
0.0000 |
|
0.6914 |
-0.3223 |
0.0000 |
| C2 |
0.4210 |
-0.6361 |
0.0000 |
|
-0.6914 |
0.3223 |
0.0000 |
| C3 |
0.4210 |
1.9073 |
0.0000 |
|
1.8241 |
0.6983 |
0.0000 |
| C4 |
-0.4210 |
-1.9073 |
0.0000 |
|
-1.8241 |
-0.6983 |
0.0000 |
| H5 |
-1.0773 |
0.6320 |
0.8743 |
|
0.7843 |
-0.9720 |
0.8743 |
| H6 |
-1.0773 |
0.6320 |
-0.8743 |
|
0.7843 |
-0.9720 |
-0.8743 |
| H7 |
1.0773 |
-0.6320 |
0.8743 |
|
-0.7843 |
0.9720 |
0.8743 |
| H8 |
1.0773 |
-0.6320 |
-0.8743 |
|
-0.7843 |
0.9720 |
-0.8743 |
| H9 |
-0.2050 |
2.7999 |
0.0000 |
|
2.7995 |
0.2111 |
0.0000 |
| H10 |
1.0632 |
1.9502 |
0.8808 |
|
1.7716 |
1.3399 |
0.8808 |
| H11 |
1.0632 |
1.9502 |
-0.8808 |
|
1.7716 |
1.3399 |
-0.8808 |
| H12 |
0.2050 |
-2.7999 |
0.0000 |
|
-2.7995 |
-0.2111 |
0.0000 |
| H13 |
-1.0632 |
-1.9502 |
0.8808 |
|
-1.7716 |
-1.3399 |
0.8808 |
| H14 |
-1.0632 |
-1.9502 |
-0.8808 |
|
-1.7716 |
-1.3399 |
-0.8808 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5256 |
1.5247 |
2.5434 |
1.0932 |
1.0932 |
2.1488 |
2.1488 |
2.1745 |
2.1692 |
2.1692 |
3.4926 |
2.8067 |
2.8067 |
| C2 |
1.5256 |
| 2.5434 |
1.5247 |
2.1488 |
2.1488 |
1.0932 |
1.0932 |
3.4926 |
2.8067 |
2.8067 |
2.1745 |
2.1692 |
2.1692 |
| C3 |
1.5247 |
2.5434 |
| 3.9064 |
2.1530 |
2.1530 |
2.7647 |
2.7647 |
1.0903 |
1.0909 |
1.0909 |
4.7122 |
4.2260 |
4.2260 |
| C4 |
2.5434 |
1.5247 |
3.9064 |
| 2.7647 |
2.7647 |
2.1530 |
2.1530 |
4.7122 |
4.2260 |
4.2260 |
1.0903 |
1.0909 |
1.0909 |
| H5 |
1.0932 |
2.1488 |
2.1530 |
2.7647 |
| 1.7486 |
2.4980 |
3.0492 |
2.4950 |
2.5139 |
3.0659 |
3.7666 |
2.5823 |
3.1222 |
| H6 |
1.0932 |
2.1488 |
2.1530 |
2.7647 |
1.7486 |
| 3.0492 |
2.4980 |
2.4950 |
3.0659 |
2.5139 |
3.7666 |
3.1222 |
2.5823 |
| H7 |
2.1488 |
1.0932 |
2.7647 |
2.1530 |
2.4980 |
3.0492 |
| 1.7486 |
3.7666 |
2.5823 |
3.1222 |
2.4950 |
2.5139 |
3.0659 |
| H8 |
2.1488 |
1.0932 |
2.7647 |
2.1530 |
3.0492 |
2.4980 |
1.7486 |
| 3.7666 |
3.1222 |
2.5823 |
2.4950 |
3.0659 |
2.5139 |
| H9 |
2.1745 |
3.4926 |
1.0903 |
4.7122 |
2.4950 |
2.4950 |
3.7666 |
3.7666 |
| 1.7625 |
1.7625 |
5.6148 |
4.9067 |
4.9067 |
| H10 |
2.1692 |
2.8067 |
1.0909 |
4.2260 |
2.5139 |
3.0659 |
2.5823 |
3.1222 |
1.7625 |
| 1.7616 |
4.9067 |
4.4424 |
4.7790 |
| H11 |
2.1692 |
2.8067 |
1.0909 |
4.2260 |
3.0659 |
2.5139 |
3.1222 |
2.5823 |
1.7625 |
1.7616 |
| 4.9067 |
4.7790 |
4.4424 |
| H12 |
3.4926 |
2.1745 |
4.7122 |
1.0903 |
3.7666 |
3.7666 |
2.4950 |
2.4950 |
5.6148 |
4.9067 |
4.9067 |
| 1.7625 |
1.7625 |
| H13 |
2.8067 |
2.1692 |
4.2260 |
1.0909 |
2.5823 |
3.1222 |
2.5139 |
3.0659 |
4.9067 |
4.4424 |
4.7790 |
1.7625 |
| 1.7616 |
| H14 |
2.8067 |
2.1692 |
4.2260 |
1.0909 |
3.1222 |
2.5823 |
3.0659 |
2.5139 |
4.9067 |
4.7790 |
4.4424 |
1.7625 |
1.7616 |
|
Maximum atom distance is 5.6148Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.987 |
|
C2 |
C1 |
C3 |
112.987 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.158 |
|
C1 |
C2 |
H8 |
109.158 |
|
C1 |
C3 |
H9 |
111.439 |
|
C1 |
C3 |
H11 |
110.971 |
|
C1 |
C3 |
H12 |
30.892 |
|
C2 |
C1 |
H5 |
109.158 |
|
C2 |
C1 |
H6 |
109.158 |
|
C2 |
C4 |
H10 |
17.263 |
|
C2 |
C4 |
H13 |
110.971 |
|
C2 |
C4 |
H14 |
110.971 |
|
C3 |
C1 |
H5 |
109.551 |
|
C3 |
C1 |
H6 |
109.551 |
|
C4 |
C2 |
H7 |
109.551 |
|
C4 |
C2 |
H8 |
109.551 |
|
H5 |
C1 |
H6 |
106.208 |
|
H7 |
C2 |
H8 |
106.208 |
|
H9 |
C3 |
H11 |
107.809 |
|
H9 |
C3 |
H12 |
142.330 |
|
H10 |
C4 |
H13 |
94.267 |
|
H10 |
C4 |
H14 |
114.264 |
|
H11 |
C3 |
H12 |
93.800 |
|
H13 |
C4 |
H14 |
107.679 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.