|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3CH2CH2CH3 (Butane)
1Ag Anti
1910171554
InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3 INChIKey=IJDNQMDRQITEOD-UHFFFAOYSA-N
B1B95/6-31G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4222 |
0.6379 |
0.0000 |
|
0.6950 |
-0.3196 |
0.0000 |
| C2 |
0.4222 |
-0.6379 |
0.0000 |
|
-0.6950 |
0.3196 |
0.0000 |
| C3 |
0.4222 |
1.9100 |
0.0000 |
|
1.8228 |
0.7096 |
0.0000 |
| C4 |
-0.4222 |
-1.9100 |
0.0000 |
|
-1.8228 |
-0.7096 |
0.0000 |
| H5 |
-1.0812 |
0.6313 |
0.8771 |
|
0.7894 |
-0.9718 |
0.8771 |
| H6 |
-1.0812 |
0.6313 |
-0.8771 |
|
0.7894 |
-0.9718 |
-0.8771 |
| H7 |
1.0812 |
-0.6313 |
0.8771 |
|
-0.7894 |
0.9718 |
0.8771 |
| H8 |
1.0812 |
-0.6313 |
-0.8771 |
|
-0.7894 |
0.9718 |
-0.8771 |
| H9 |
-0.2021 |
2.8071 |
0.0000 |
|
2.8049 |
0.2299 |
0.0000 |
| H10 |
1.0672 |
1.9515 |
0.8830 |
|
1.7652 |
1.3533 |
0.8830 |
| H11 |
1.0672 |
1.9515 |
-0.8830 |
|
1.7652 |
1.3533 |
-0.8830 |
| H12 |
0.2021 |
-2.8071 |
0.0000 |
|
-2.8049 |
-0.2299 |
0.0000 |
| H13 |
-1.0672 |
-1.9515 |
0.8830 |
|
-1.7652 |
-1.3533 |
0.8830 |
| H14 |
-1.0672 |
-1.9515 |
-0.8830 |
|
-1.7652 |
-1.3533 |
-0.8830 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5299 |
1.5269 |
2.5478 |
1.0971 |
1.0971 |
2.1541 |
2.1541 |
2.1804 |
2.1734 |
2.1734 |
3.5011 |
2.8108 |
2.8108 |
| C2 |
1.5299 |
| 2.5478 |
1.5269 |
2.1541 |
2.1541 |
1.0971 |
1.0971 |
3.5011 |
2.8108 |
2.8108 |
2.1804 |
2.1734 |
2.1734 |
| C3 |
1.5269 |
2.5478 |
| 3.9122 |
2.1597 |
2.1597 |
2.7680 |
2.7680 |
1.0930 |
1.0942 |
1.0942 |
4.7222 |
4.2319 |
4.2319 |
| C4 |
2.5478 |
1.5269 |
3.9122 |
| 2.7680 |
2.7680 |
2.1597 |
2.1597 |
4.7222 |
4.2319 |
4.2319 |
1.0930 |
1.0942 |
1.0942 |
| H5 |
1.0971 |
2.1541 |
2.1597 |
2.7680 |
| 1.7541 |
2.5041 |
3.0573 |
2.5052 |
2.5216 |
3.0751 |
3.7734 |
2.5829 |
3.1255 |
| H6 |
1.0971 |
2.1541 |
2.1597 |
2.7680 |
1.7541 |
| 3.0573 |
2.5041 |
2.5052 |
3.0751 |
2.5216 |
3.7734 |
3.1255 |
2.5829 |
| H7 |
2.1541 |
1.0971 |
2.7680 |
2.1597 |
2.5041 |
3.0573 |
| 1.7541 |
3.7734 |
2.5829 |
3.1255 |
2.5052 |
2.5216 |
3.0751 |
| H8 |
2.1541 |
1.0971 |
2.7680 |
2.1597 |
3.0573 |
2.5041 |
1.7541 |
| 3.7734 |
3.1255 |
2.5829 |
2.5052 |
3.0751 |
2.5216 |
| H9 |
2.1804 |
3.5011 |
1.0930 |
4.7222 |
2.5052 |
2.5052 |
3.7734 |
3.7734 |
| 1.7671 |
1.7671 |
5.6287 |
4.9165 |
4.9165 |
| H10 |
2.1734 |
2.8108 |
1.0942 |
4.2319 |
2.5216 |
3.0751 |
2.5829 |
3.1255 |
1.7671 |
| 1.7659 |
4.9165 |
4.4485 |
4.7862 |
| H11 |
2.1734 |
2.8108 |
1.0942 |
4.2319 |
3.0751 |
2.5216 |
3.1255 |
2.5829 |
1.7671 |
1.7659 |
| 4.9165 |
4.7862 |
4.4485 |
| H12 |
3.5011 |
2.1804 |
4.7222 |
1.0930 |
3.7734 |
3.7734 |
2.5052 |
2.5052 |
5.6287 |
4.9165 |
4.9165 |
| 1.7671 |
1.7671 |
| H13 |
2.8108 |
2.1734 |
4.2319 |
1.0942 |
2.5829 |
3.1255 |
2.5216 |
3.0751 |
4.9165 |
4.4485 |
4.7862 |
1.7671 |
| 1.7659 |
| H14 |
2.8108 |
2.1734 |
4.2319 |
1.0942 |
3.1255 |
2.5829 |
3.0751 |
2.5216 |
4.9165 |
4.7862 |
4.4485 |
1.7671 |
1.7659 |
|
Maximum atom distance is 5.6287Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.923 |
|
C2 |
C1 |
C3 |
112.923 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.063 |
|
C1 |
C2 |
H8 |
109.063 |
|
C1 |
C3 |
H9 |
111.588 |
|
C1 |
C3 |
H11 |
110.953 |
|
C1 |
C3 |
H12 |
30.904 |
|
C2 |
C1 |
H5 |
109.063 |
|
C2 |
C1 |
H6 |
109.063 |
|
C2 |
C4 |
H10 |
17.279 |
|
C2 |
C4 |
H13 |
110.953 |
|
C2 |
C4 |
H14 |
110.953 |
|
C3 |
C1 |
H5 |
109.704 |
|
C3 |
C1 |
H6 |
109.704 |
|
C4 |
C2 |
H7 |
109.704 |
|
C4 |
C2 |
H8 |
109.704 |
|
H5 |
C1 |
H6 |
106.157 |
|
H7 |
C2 |
H8 |
106.157 |
|
H9 |
C3 |
H11 |
107.791 |
|
H9 |
C3 |
H12 |
142.492 |
|
H10 |
C4 |
H13 |
94.228 |
|
H10 |
C4 |
H14 |
114.233 |
|
H11 |
C3 |
H12 |
93.749 |
|
H13 |
C4 |
H14 |
107.594 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.