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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C6H14 (Butane, 2,3-dimethyl-)
1Ag C2H
1910171554
InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3 INChIKey=ZFFMLCVRJBZUDZ-UHFFFAOYSA-N
MP2=FULL/3-21G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7786 |
0.0000 |
|
0.0000 |
0.0000 |
0.7786 |
| C2 |
0.0000 |
-0.7786 |
0.0000 |
|
0.0000 |
0.0000 |
-0.7786 |
| H3 |
-1.0506 |
1.1068 |
0.0000 |
|
0.4320 |
-0.9577 |
1.1068 |
| H4 |
1.0506 |
-1.1068 |
0.0000 |
|
-0.4320 |
0.9577 |
-1.1068 |
| C5 |
0.6986 |
1.3535 |
1.2612 |
|
0.8624 |
1.1554 |
1.3535 |
| C6 |
0.6986 |
1.3535 |
-1.2612 |
|
-1.4369 |
0.1182 |
1.3535 |
| C7 |
-0.6986 |
-1.3535 |
1.2612 |
|
1.4369 |
-0.1182 |
-1.3535 |
| C8 |
-0.6986 |
-1.3535 |
-1.2612 |
|
-0.8624 |
-1.1554 |
-1.3535 |
| H9 |
1.7283 |
0.9783 |
1.3156 |
|
0.4886 |
2.1164 |
0.9783 |
| H10 |
1.7283 |
0.9783 |
-1.3156 |
|
-1.9099 |
1.0345 |
0.9783 |
| H11 |
-1.7283 |
-0.9783 |
1.3156 |
|
1.9099 |
-1.0345 |
-0.9783 |
| H12 |
-1.7283 |
-0.9783 |
-1.3156 |
|
-0.4886 |
-2.1164 |
-0.9783 |
| H13 |
0.7329 |
2.4479 |
1.2052 |
|
0.7973 |
1.1636 |
2.4479 |
| H14 |
0.1744 |
1.0758 |
2.1800 |
|
1.9154 |
1.0554 |
1.0758 |
| H15 |
0.7329 |
2.4479 |
-1.2052 |
|
-1.4000 |
0.1725 |
2.4479 |
| H16 |
0.1744 |
1.0758 |
-2.1800 |
|
-2.0589 |
-0.7373 |
1.0758 |
| H17 |
-0.7329 |
-2.4479 |
1.2052 |
|
1.4000 |
-0.1725 |
-2.4479 |
| H18 |
-0.1744 |
-1.0758 |
2.1800 |
|
2.0589 |
0.7373 |
-1.0758 |
| H19 |
-0.7329 |
-2.4479 |
-1.2052 |
|
-0.7973 |
-1.1636 |
-2.4479 |
| H20 |
-0.1744 |
-1.0758 |
-2.1800 |
|
-1.9154 |
-1.0554 |
-1.0758 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
| C1 |
|
1.5572 |
1.1007 |
2.1584 |
1.5522 |
1.5522 |
2.5738 |
2.5738 |
2.1813 |
2.1813 |
2.7937 |
2.7937 |
2.1854 |
2.2070 |
2.1854 |
2.2070 |
3.5213 |
2.8673 |
3.5213 |
2.8673 |
| C2 |
1.5572 |
| 2.1584 |
1.1007 |
2.5738 |
2.5738 |
1.5522 |
1.5522 |
2.7937 |
2.7937 |
2.1813 |
2.1813 |
3.5213 |
2.8673 |
3.5213 |
2.8673 |
2.1854 |
2.2070 |
2.1854 |
2.2070 |
| H3 |
1.1007 |
2.1584 |
| 3.0521 |
2.1705 |
2.1705 |
2.7870 |
2.7870 |
3.0773 |
3.0773 |
2.5569 |
2.5569 |
2.5361 |
2.5008 |
2.5361 |
2.5008 |
3.7668 |
3.2068 |
3.7668 |
3.2068 |
| H4 |
2.1584 |
1.1007 |
3.0521 |
| 2.7870 |
2.7870 |
2.1705 |
2.1705 |
2.5569 |
2.5569 |
3.0773 |
3.0773 |
3.7668 |
3.2068 |
3.7668 |
3.2068 |
2.5361 |
2.5008 |
2.5361 |
2.5008 |
| C5 |
1.5522 |
2.5738 |
2.1705 |
2.7870 |
| 2.5224 |
3.0462 |
3.9550 |
1.0973 |
2.8002 |
3.3660 |
4.2388 |
1.0964 |
1.0936 |
2.6985 |
3.4919 |
4.0623 |
2.7400 |
4.7521 |
4.3018 |
| C6 |
1.5522 |
2.5738 |
2.1705 |
2.7870 |
2.5224 |
| 3.9550 |
3.0462 |
2.8002 |
1.0973 |
4.2388 |
3.3660 |
2.6985 |
3.4919 |
1.0964 |
1.0936 |
4.7521 |
4.3018 |
4.0623 |
2.7400 |
| C7 |
2.5738 |
1.5522 |
2.7870 |
2.1705 |
3.0462 |
3.9550 |
| 2.5224 |
3.3660 |
4.2388 |
1.0973 |
2.8002 |
4.0623 |
2.7400 |
4.7521 |
4.3018 |
1.0964 |
1.0936 |
2.6985 |
3.4919 |
| C8 |
2.5738 |
1.5522 |
2.7870 |
2.1705 |
3.9550 |
3.0462 |
2.5224 |
| 4.2388 |
3.3660 |
2.8002 |
1.0973 |
4.7521 |
4.3018 |
4.0623 |
2.7400 |
2.6985 |
3.4919 |
1.0964 |
1.0936 |
| H9 |
2.1813 |
2.7937 |
3.0773 |
2.5569 |
1.0973 |
2.8002 |
3.3660 |
4.2388 |
| 2.6313 |
3.9720 |
4.7645 |
1.7784 |
1.7808 |
3.0830 |
3.8266 |
4.2200 |
2.9304 |
4.9144 |
4.4787 |
| H10 |
2.1813 |
2.7937 |
3.0773 |
2.5569 |
2.8002 |
1.0973 |
4.2388 |
3.3660 |
2.6313 |
| 4.7645 |
3.9720 |
3.0830 |
3.8266 |
1.7784 |
1.7808 |
4.9144 |
4.4787 |
4.2200 |
2.9304 |
| H11 |
2.7937 |
2.1813 |
2.5569 |
3.0773 |
3.3660 |
4.2388 |
1.0973 |
2.8002 |
3.9720 |
4.7645 |
| 2.6313 |
4.2200 |
2.9304 |
4.9144 |
4.4787 |
1.7784 |
1.7808 |
3.0830 |
3.8266 |
| H12 |
2.7937 |
2.1813 |
2.5569 |
3.0773 |
4.2388 |
3.3660 |
2.8002 |
1.0973 |
4.7645 |
3.9720 |
2.6313 |
| 4.9144 |
4.4787 |
4.2200 |
2.9304 |
3.0830 |
3.8266 |
1.7784 |
1.7808 |
| H13 |
2.1854 |
3.5213 |
2.5361 |
3.7668 |
1.0964 |
2.6985 |
4.0623 |
4.7521 |
1.7784 |
3.0830 |
4.2200 |
4.9144 |
| 1.7733 |
2.4104 |
3.6951 |
5.1104 |
3.7669 |
5.6504 |
4.9698 |
| H14 |
2.2070 |
2.8673 |
2.5008 |
3.2068 |
1.0936 |
3.4919 |
2.7400 |
4.3018 |
1.7808 |
3.8266 |
2.9304 |
4.4787 |
1.7733 |
| 3.6951 |
4.3599 |
3.7669 |
2.1797 |
4.9698 |
4.8744 |
| H15 |
2.1854 |
3.5213 |
2.5361 |
3.7668 |
2.6985 |
1.0964 |
4.7521 |
4.0623 |
3.0830 |
1.7784 |
4.9144 |
4.2200 |
2.4104 |
3.6951 |
| 1.7733 |
5.6504 |
4.9698 |
5.1104 |
3.7669 |
| H16 |
2.2070 |
2.8673 |
2.5008 |
3.2068 |
3.4919 |
1.0936 |
4.3018 |
2.7400 |
3.8266 |
1.7808 |
4.4787 |
2.9304 |
3.6951 |
4.3599 |
1.7733 |
| 4.9698 |
4.8744 |
3.7669 |
2.1797 |
| H17 |
3.5213 |
2.1854 |
3.7668 |
2.5361 |
4.0623 |
4.7521 |
1.0964 |
2.6985 |
4.2200 |
4.9144 |
1.7784 |
3.0830 |
5.1104 |
3.7669 |
5.6504 |
4.9698 |
| 1.7733 |
2.4104 |
3.6951 |
| H18 |
2.8673 |
2.2070 |
3.2068 |
2.5008 |
2.7400 |
4.3018 |
1.0936 |
3.4919 |
2.9304 |
4.4787 |
1.7808 |
3.8266 |
3.7669 |
2.1797 |
4.9698 |
4.8744 |
1.7733 |
| 3.6951 |
4.3599 |
| H19 |
3.5213 |
2.1854 |
3.7668 |
2.5361 |
4.7521 |
4.0623 |
2.6985 |
1.0964 |
4.9144 |
4.2200 |
3.0830 |
1.7784 |
5.6504 |
4.9698 |
5.1104 |
3.7669 |
2.4104 |
3.6951 |
| 1.7733 |
| H20 |
2.8673 |
2.2070 |
3.2068 |
2.5008 |
4.3018 |
2.7400 |
3.4919 |
1.0936 |
4.4787 |
2.9304 |
3.8266 |
1.7808 |
4.9698 |
4.8744 |
3.7669 |
2.1797 |
3.6951 |
4.3599 |
1.7733 |
|
Maximum atom distance is 5.6504Å
between atoms H13 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C7 |
111.738 |
|
C1 |
C2 |
C8 |
111.738 |
|
C2 |
C1 |
C5 |
111.738 |
|
C2 |
C1 |
C6 |
111.738 |
|
C5 |
C1 |
C6 |
108.693 |
|
C7 |
C2 |
C8 |
108.693 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
107.349 |
|
C1 |
C5 |
H9 |
109.637 |
|
C1 |
C5 |
H13 |
110.015 |
|
C1 |
C5 |
H14 |
111.893 |
|
C1 |
C6 |
H10 |
109.637 |
|
C1 |
C6 |
H15 |
110.015 |
|
C1 |
C6 |
H16 |
111.893 |
|
C2 |
C1 |
H3 |
107.349 |
|
C2 |
C7 |
H11 |
109.637 |
|
C2 |
C7 |
H17 |
110.015 |
|
C2 |
C7 |
H18 |
111.893 |
|
C2 |
C8 |
H12 |
109.637 |
|
C2 |
C8 |
H19 |
110.015 |
|
C2 |
C8 |
H20 |
111.893 |
|
H3 |
C1 |
C5 |
108.613 |
|
H3 |
C1 |
C6 |
108.613 |
|
H4 |
C2 |
C7 |
108.613 |
|
H4 |
C2 |
C8 |
108.613 |
|
H9 |
C5 |
H13 |
108.327 |
|
H9 |
C5 |
H14 |
108.744 |
|
H10 |
C6 |
H15 |
108.327 |
|
H10 |
C6 |
H16 |
108.744 |
|
H11 |
C7 |
H17 |
108.327 |
|
H11 |
C7 |
H18 |
108.744 |
|
H12 |
C8 |
H19 |
108.327 |
|
H12 |
C8 |
H20 |
108.744 |
|
H13 |
C5 |
H14 |
108.141 |
|
H15 |
C6 |
H16 |
108.141 |
|
H17 |
C7 |
H18 |
108.141 |
|
H19 |
C8 |
H20 |
108.141 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.