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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
mPW1PW91/3-21G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4294 |
0.6374 |
0.0000 |
|
0.6942 |
-0.3296 |
0.0000 |
| C2 |
0.4294 |
-0.6374 |
0.0000 |
|
-0.6942 |
0.3296 |
0.0000 |
| C3 |
0.4294 |
1.9112 |
0.0000 |
|
1.8259 |
0.7093 |
0.0000 |
| C4 |
-0.4294 |
-1.9112 |
0.0000 |
|
-1.8259 |
-0.7093 |
0.0000 |
| H5 |
-1.0815 |
0.6299 |
0.8831 |
|
0.7840 |
-0.9756 |
0.8831 |
| H6 |
-1.0815 |
0.6299 |
-0.8831 |
|
0.7840 |
-0.9756 |
-0.8831 |
| H7 |
1.0815 |
-0.6299 |
0.8831 |
|
-0.7840 |
0.9756 |
0.8831 |
| H8 |
1.0815 |
-0.6299 |
-0.8831 |
|
-0.7840 |
0.9756 |
-0.8831 |
| H9 |
-0.1943 |
2.8111 |
0.0000 |
|
2.8087 |
0.2267 |
0.0000 |
| H10 |
1.0723 |
1.9398 |
0.8869 |
|
1.7584 |
1.3493 |
0.8869 |
| H11 |
1.0723 |
1.9398 |
-0.8869 |
|
1.7584 |
1.3493 |
-0.8869 |
| H12 |
0.1943 |
-2.8111 |
0.0000 |
|
-2.8087 |
-0.2267 |
0.0000 |
| H13 |
-1.0723 |
-1.9398 |
0.8869 |
|
-1.7584 |
-1.3493 |
0.8869 |
| H14 |
-1.0723 |
-1.9398 |
-0.8869 |
|
-1.7584 |
-1.3493 |
-0.8869 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5371 |
1.5363 |
2.5486 |
1.0978 |
1.0978 |
2.1607 |
2.1607 |
2.1864 |
2.1766 |
2.1766 |
3.5045 |
2.8003 |
2.8003 |
| C2 |
1.5371 |
| 2.5486 |
1.5363 |
2.1607 |
2.1607 |
1.0978 |
1.0978 |
3.5045 |
2.8003 |
2.8003 |
2.1864 |
2.1766 |
2.1766 |
| C3 |
1.5363 |
2.5486 |
| 3.9178 |
2.1689 |
2.1689 |
2.7681 |
2.7681 |
1.0949 |
1.0958 |
1.0958 |
4.7282 |
4.2275 |
4.2275 |
| C4 |
2.5486 |
1.5363 |
3.9178 |
| 2.7681 |
2.7681 |
2.1689 |
2.1689 |
4.7282 |
4.2275 |
4.2275 |
1.0949 |
1.0958 |
1.0958 |
| H5 |
1.0978 |
2.1607 |
2.1689 |
2.7681 |
| 1.7661 |
2.5031 |
3.0635 |
2.5149 |
2.5208 |
3.0801 |
3.7747 |
2.5697 |
3.1202 |
| H6 |
1.0978 |
2.1607 |
2.1689 |
2.7681 |
1.7661 |
| 3.0635 |
2.5031 |
2.5149 |
3.0801 |
2.5208 |
3.7747 |
3.1202 |
2.5697 |
| H7 |
2.1607 |
1.0978 |
2.7681 |
2.1689 |
2.5031 |
3.0635 |
| 1.7661 |
3.7747 |
2.5697 |
3.1202 |
2.5149 |
2.5208 |
3.0801 |
| H8 |
2.1607 |
1.0978 |
2.7681 |
2.1689 |
3.0635 |
2.5031 |
1.7661 |
| 3.7747 |
3.1202 |
2.5697 |
2.5149 |
3.0801 |
2.5208 |
| H9 |
2.1864 |
3.5045 |
1.0949 |
4.7282 |
2.5149 |
2.5149 |
3.7747 |
3.7747 |
| 1.7748 |
1.7748 |
5.6357 |
4.9121 |
4.9121 |
| H10 |
2.1766 |
2.8003 |
1.0958 |
4.2275 |
2.5208 |
3.0801 |
2.5697 |
3.1202 |
1.7748 |
| 1.7737 |
4.9121 |
4.4328 |
4.7745 |
| H11 |
2.1766 |
2.8003 |
1.0958 |
4.2275 |
3.0801 |
2.5208 |
3.1202 |
2.5697 |
1.7748 |
1.7737 |
| 4.9121 |
4.7745 |
4.4328 |
| H12 |
3.5045 |
2.1864 |
4.7282 |
1.0949 |
3.7747 |
3.7747 |
2.5149 |
2.5149 |
5.6357 |
4.9121 |
4.9121 |
| 1.7748 |
1.7748 |
| H13 |
2.8003 |
2.1766 |
4.2275 |
1.0958 |
2.5697 |
3.1202 |
2.5208 |
3.0801 |
4.9121 |
4.4328 |
4.7745 |
1.7748 |
| 1.7737 |
| H14 |
2.8003 |
2.1766 |
4.2275 |
1.0958 |
3.1202 |
2.5697 |
3.0801 |
2.5208 |
4.9121 |
4.7745 |
4.4328 |
1.7748 |
1.7737 |
|
Maximum atom distance is 5.6357Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.048 |
|
C2 |
C1 |
C3 |
112.048 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.041 |
|
C1 |
C2 |
H8 |
109.041 |
|
C1 |
C3 |
H9 |
111.290 |
|
C1 |
C3 |
H11 |
110.460 |
|
C1 |
C3 |
H12 |
31.136 |
|
C2 |
C1 |
H5 |
109.041 |
|
C2 |
C1 |
H6 |
109.041 |
|
C2 |
C4 |
H10 |
17.467 |
|
C2 |
C4 |
H13 |
110.460 |
|
C2 |
C4 |
H14 |
110.460 |
|
C3 |
C1 |
H5 |
109.737 |
|
C3 |
C1 |
H6 |
109.737 |
|
C4 |
C2 |
H7 |
109.737 |
|
C4 |
C2 |
H8 |
109.737 |
|
H5 |
C1 |
H6 |
107.108 |
|
H7 |
C2 |
H8 |
107.108 |
|
H9 |
C3 |
H11 |
108.230 |
|
H9 |
C3 |
H12 |
142.426 |
|
H10 |
C4 |
H13 |
93.574 |
|
H10 |
C4 |
H14 |
113.698 |
|
H11 |
C3 |
H12 |
93.162 |
|
H13 |
C4 |
H14 |
108.067 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.