|
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
PBEPBE/3-21G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4317 |
0.6418 |
0.0000 |
|
0.5686 |
-0.5244 |
0.0000 |
| C2 |
0.4317 |
-0.6418 |
0.0000 |
|
-0.5686 |
0.5244 |
0.0000 |
| C3 |
0.4317 |
1.9239 |
0.0000 |
|
1.9672 |
0.1339 |
0.0000 |
| C4 |
-0.4317 |
-1.9239 |
0.0000 |
|
-1.9672 |
-0.1339 |
0.0000 |
| H5 |
-1.0898 |
0.6332 |
0.8910 |
|
0.4599 |
-1.1735 |
0.8910 |
| H6 |
-1.0898 |
0.6332 |
-0.8910 |
|
0.4599 |
-1.1735 |
-0.8910 |
| H7 |
1.0898 |
-0.6332 |
0.8910 |
|
-0.4599 |
1.1735 |
0.8910 |
| H8 |
1.0898 |
-0.6332 |
-0.8910 |
|
-0.4599 |
1.1735 |
-0.8910 |
| H9 |
-0.1971 |
2.8318 |
0.0000 |
|
2.7688 |
-0.6258 |
0.0000 |
| H10 |
1.0805 |
1.9518 |
0.8945 |
|
2.0935 |
0.7708 |
0.8945 |
| H11 |
1.0805 |
1.9518 |
-0.8945 |
|
2.0935 |
0.7708 |
-0.8945 |
| H12 |
0.1971 |
-2.8318 |
0.0000 |
|
-2.7688 |
0.6258 |
0.0000 |
| H13 |
-1.0805 |
-1.9518 |
0.8945 |
|
-2.0935 |
-0.7708 |
0.8945 |
| H14 |
-1.0805 |
-1.9518 |
-0.8945 |
|
-2.0935 |
-0.7708 |
-0.8945 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5471 |
1.5458 |
2.5658 |
1.1077 |
1.1077 |
2.1759 |
2.1759 |
2.2025 |
2.1915 |
2.1915 |
3.5301 |
2.8192 |
2.8192 |
| C2 |
1.5471 |
| 2.5658 |
1.5458 |
2.1759 |
2.1759 |
1.1077 |
1.1077 |
3.5301 |
2.8192 |
2.8192 |
2.2025 |
2.1915 |
2.1915 |
| C3 |
1.5458 |
2.5658 |
| 3.9436 |
2.1852 |
2.1852 |
2.7867 |
2.7867 |
1.1043 |
1.1053 |
1.1053 |
4.7615 |
4.2554 |
4.2554 |
| C4 |
2.5658 |
1.5458 |
3.9436 |
| 2.7867 |
2.7867 |
2.1852 |
2.1852 |
4.7615 |
4.2554 |
4.2554 |
1.1043 |
1.1053 |
1.1053 |
| H5 |
1.1077 |
2.1759 |
2.1852 |
2.7867 |
| 1.7820 |
2.5208 |
3.0871 |
2.5347 |
2.5395 |
3.1043 |
3.8021 |
2.5850 |
3.1417 |
| H6 |
1.1077 |
2.1759 |
2.1852 |
2.7867 |
1.7820 |
| 3.0871 |
2.5208 |
2.5347 |
3.1043 |
2.5395 |
3.8021 |
3.1417 |
2.5850 |
| H7 |
2.1759 |
1.1077 |
2.7867 |
2.1852 |
2.5208 |
3.0871 |
| 1.7820 |
3.8021 |
2.5850 |
3.1417 |
2.5347 |
2.5395 |
3.1043 |
| H8 |
2.1759 |
1.1077 |
2.7867 |
2.1852 |
3.0871 |
2.5208 |
1.7820 |
| 3.8021 |
3.1417 |
2.5850 |
2.5347 |
3.1043 |
2.5395 |
| H9 |
2.2025 |
3.5301 |
1.1043 |
4.7615 |
2.5347 |
2.5347 |
3.8021 |
3.8021 |
| 1.7907 |
1.7907 |
5.6773 |
4.9460 |
4.9460 |
| H10 |
2.1915 |
2.8192 |
1.1053 |
4.2554 |
2.5395 |
3.1043 |
2.5850 |
3.1417 |
1.7907 |
| 1.7889 |
4.9460 |
4.4618 |
4.8071 |
| H11 |
2.1915 |
2.8192 |
1.1053 |
4.2554 |
3.1043 |
2.5395 |
3.1417 |
2.5850 |
1.7907 |
1.7889 |
| 4.9460 |
4.8071 |
4.4618 |
| H12 |
3.5301 |
2.2025 |
4.7615 |
1.1043 |
3.8021 |
3.8021 |
2.5347 |
2.5347 |
5.6773 |
4.9460 |
4.9460 |
| 1.7907 |
1.7907 |
| H13 |
2.8192 |
2.1915 |
4.2554 |
1.1053 |
2.5850 |
3.1417 |
2.5395 |
3.1043 |
4.9460 |
4.4618 |
4.8071 |
1.7907 |
| 1.7889 |
| H14 |
2.8192 |
2.1915 |
4.2554 |
1.1053 |
3.1417 |
2.5850 |
3.1043 |
2.5395 |
4.9460 |
4.8071 |
4.4618 |
1.7907 |
1.7889 |
|
Maximum atom distance is 5.6773Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.114 |
|
C2 |
C1 |
C3 |
112.114 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.972 |
|
C1 |
C2 |
H8 |
108.972 |
|
C1 |
C3 |
H9 |
111.334 |
|
C1 |
C3 |
H11 |
110.411 |
|
C1 |
C3 |
H12 |
31.134 |
|
C2 |
C1 |
H5 |
108.972 |
|
C2 |
C1 |
H6 |
108.972 |
|
C2 |
C4 |
H10 |
17.456 |
|
C2 |
C4 |
H13 |
110.411 |
|
C2 |
C4 |
H14 |
110.411 |
|
C3 |
C1 |
H5 |
109.776 |
|
C3 |
C1 |
H6 |
109.776 |
|
C4 |
C2 |
H7 |
109.776 |
|
C4 |
C2 |
H8 |
109.776 |
|
H5 |
C1 |
H6 |
107.096 |
|
H7 |
C2 |
H8 |
107.096 |
|
H9 |
C3 |
H11 |
108.270 |
|
H9 |
C3 |
H12 |
142.468 |
|
H10 |
C4 |
H13 |
93.521 |
|
H10 |
C4 |
H14 |
113.679 |
|
H11 |
C3 |
H12 |
93.100 |
|
H13 |
C4 |
H14 |
108.043 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.