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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
B3LYP/6-311G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4206 |
0.6405 |
0.0000 |
|
0.6958 |
-0.3209 |
0.0000 |
| C2 |
0.4206 |
-0.6405 |
0.0000 |
|
-0.6958 |
0.3209 |
0.0000 |
| C3 |
0.4206 |
1.9189 |
0.0000 |
|
1.8352 |
0.7007 |
0.0000 |
| C4 |
-0.4206 |
-1.9189 |
0.0000 |
|
-1.8352 |
-0.7007 |
0.0000 |
| H5 |
-1.0823 |
0.6374 |
0.8753 |
|
0.7909 |
-0.9758 |
0.8753 |
| H6 |
-1.0823 |
0.6374 |
-0.8753 |
|
0.7909 |
-0.9758 |
-0.8753 |
| H7 |
1.0823 |
-0.6374 |
0.8753 |
|
-0.7909 |
0.9758 |
0.8753 |
| H8 |
1.0823 |
-0.6374 |
-0.8753 |
|
-0.7909 |
0.9758 |
-0.8753 |
| H9 |
-0.2077 |
2.8140 |
0.0000 |
|
2.8137 |
0.2121 |
0.0000 |
| H10 |
1.0668 |
1.9701 |
0.8821 |
|
1.7901 |
1.3473 |
0.8821 |
| H11 |
1.0668 |
1.9701 |
-0.8821 |
|
1.7901 |
1.3473 |
-0.8821 |
| H12 |
0.2077 |
-2.8140 |
0.0000 |
|
-2.8137 |
-0.2121 |
0.0000 |
| H13 |
-1.0668 |
-1.9701 |
0.8821 |
|
-1.7901 |
-1.3473 |
0.8821 |
| H14 |
-1.0668 |
-1.9701 |
-0.8821 |
|
-1.7901 |
-1.3473 |
-0.8821 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5325 |
1.5304 |
2.5594 |
1.0973 |
1.0973 |
2.1583 |
2.1583 |
2.1840 |
2.1814 |
2.1814 |
3.5112 |
2.8304 |
2.8304 |
| C2 |
1.5325 |
| 2.5594 |
1.5304 |
2.1583 |
2.1583 |
1.0973 |
1.0973 |
3.5112 |
2.8304 |
2.8304 |
2.1840 |
2.1814 |
2.1814 |
| C3 |
1.5304 |
2.5594 |
| 3.9289 |
2.1604 |
2.1604 |
2.7818 |
2.7818 |
1.0937 |
1.0947 |
1.0947 |
4.7377 |
4.2561 |
4.2561 |
| C4 |
2.5594 |
1.5304 |
3.9289 |
| 2.7818 |
2.7818 |
2.1604 |
2.1604 |
4.7377 |
4.2561 |
4.2561 |
1.0937 |
1.0947 |
1.0947 |
| H5 |
1.0973 |
2.1583 |
2.1604 |
2.7818 |
| 1.7507 |
2.5121 |
3.0620 |
2.5038 |
2.5288 |
3.0795 |
3.7872 |
2.6076 |
3.1445 |
| H6 |
1.0973 |
2.1583 |
2.1604 |
2.7818 |
1.7507 |
| 3.0620 |
2.5121 |
2.5038 |
3.0795 |
2.5288 |
3.7872 |
3.1445 |
2.6076 |
| H7 |
2.1583 |
1.0973 |
2.7818 |
2.1604 |
2.5121 |
3.0620 |
| 1.7507 |
3.7872 |
2.6076 |
3.1445 |
2.5038 |
2.5288 |
3.0795 |
| H8 |
2.1583 |
1.0973 |
2.7818 |
2.1604 |
3.0620 |
2.5121 |
1.7507 |
| 3.7872 |
3.1445 |
2.6076 |
2.5038 |
3.0795 |
2.5288 |
| H9 |
2.1840 |
3.5112 |
1.0937 |
4.7377 |
2.5038 |
2.5038 |
3.7872 |
3.7872 |
| 1.7648 |
1.7648 |
5.6434 |
4.9401 |
4.9401 |
| H10 |
2.1814 |
2.8304 |
1.0947 |
4.2561 |
2.5288 |
3.0795 |
2.6076 |
3.1445 |
1.7648 |
| 1.7643 |
4.9401 |
4.4808 |
4.8156 |
| H11 |
2.1814 |
2.8304 |
1.0947 |
4.2561 |
3.0795 |
2.5288 |
3.1445 |
2.6076 |
1.7648 |
1.7643 |
| 4.9401 |
4.8156 |
4.4808 |
| H12 |
3.5112 |
2.1840 |
4.7377 |
1.0937 |
3.7872 |
3.7872 |
2.5038 |
2.5038 |
5.6434 |
4.9401 |
4.9401 |
| 1.7648 |
1.7648 |
| H13 |
2.8304 |
2.1814 |
4.2561 |
1.0947 |
2.6076 |
3.1445 |
2.5288 |
3.0795 |
4.9401 |
4.4808 |
4.8156 |
1.7648 |
| 1.7643 |
| H14 |
2.8304 |
2.1814 |
4.2561 |
1.0947 |
3.1445 |
2.6076 |
3.0795 |
2.5288 |
4.9401 |
4.8156 |
4.4808 |
1.7648 |
1.7643 |
|
Maximum atom distance is 5.6434Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.358 |
|
C2 |
C1 |
C3 |
113.358 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.188 |
|
C1 |
C2 |
H8 |
109.188 |
|
C1 |
C3 |
H9 |
111.588 |
|
C1 |
C3 |
H11 |
111.321 |
|
C1 |
C3 |
H12 |
30.771 |
|
C2 |
C1 |
H5 |
109.188 |
|
C2 |
C1 |
H6 |
109.188 |
|
C2 |
C4 |
H10 |
17.176 |
|
C2 |
C4 |
H13 |
111.321 |
|
C2 |
C4 |
H14 |
111.321 |
|
C3 |
C1 |
H5 |
109.502 |
|
C3 |
C1 |
H6 |
109.502 |
|
C4 |
C2 |
H7 |
109.502 |
|
C4 |
C2 |
H8 |
109.502 |
|
H5 |
C1 |
H6 |
105.826 |
|
H7 |
C2 |
H8 |
105.826 |
|
H9 |
C3 |
H11 |
107.504 |
|
H9 |
C3 |
H12 |
142.359 |
|
H10 |
C4 |
H13 |
94.706 |
|
H10 |
C4 |
H14 |
114.588 |
|
H11 |
C3 |
H12 |
94.204 |
|
H13 |
C4 |
H14 |
107.385 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.