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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
B3LYP/LANL2DZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7811 |
0.0000 |
|
0.0000 |
-0.0000 |
0.7811 |
| C2 |
0.0000 |
-0.7811 |
0.0000 |
|
-0.0000 |
0.0000 |
-0.7811 |
| H3 |
-1.0550 |
1.1068 |
0.0000 |
|
-0.4299 |
0.9635 |
1.1068 |
| H4 |
1.0550 |
-1.1068 |
0.0000 |
|
0.4299 |
-0.9635 |
-1.1068 |
| C5 |
0.6809 |
1.3650 |
1.2627 |
|
1.4305 |
-0.1073 |
1.3650 |
| C6 |
0.6809 |
1.3650 |
-1.2627 |
|
-0.8757 |
-1.1363 |
1.3650 |
| C7 |
-0.6809 |
-1.3650 |
1.2627 |
|
0.8757 |
1.1363 |
-1.3650 |
| C8 |
-0.6809 |
-1.3650 |
-1.2627 |
|
-1.4305 |
0.1073 |
-1.3650 |
| H9 |
1.7157 |
1.0016 |
1.3488 |
|
1.9309 |
-1.0172 |
1.0016 |
| H10 |
1.7157 |
1.0016 |
-1.3488 |
|
-0.5327 |
-2.1164 |
1.0016 |
| H11 |
-1.7157 |
-1.0016 |
1.3488 |
|
0.5327 |
2.1164 |
-1.0016 |
| H12 |
-1.7157 |
-1.0016 |
-1.3488 |
|
-1.9309 |
1.0172 |
-1.0016 |
| H13 |
0.7163 |
2.4615 |
1.2098 |
|
1.3967 |
-0.1612 |
2.4615 |
| H14 |
0.1509 |
1.0959 |
2.1835 |
|
2.0556 |
0.7518 |
1.0959 |
| H15 |
0.7163 |
2.4615 |
-1.2098 |
|
-0.8130 |
-1.1471 |
2.4615 |
| H16 |
0.1509 |
1.0959 |
-2.1835 |
|
-1.9326 |
-1.0275 |
1.0959 |
| H17 |
-0.7163 |
-2.4615 |
1.2098 |
|
0.8130 |
1.1471 |
-2.4615 |
| H18 |
-0.1509 |
-1.0959 |
2.1835 |
|
1.9326 |
1.0275 |
-1.0959 |
| H19 |
-0.7163 |
-2.4615 |
-1.2098 |
|
-1.3967 |
0.1612 |
-2.4615 |
| H20 |
-0.1509 |
-1.0959 |
-2.1835 |
|
-2.0556 |
-0.7518 |
-1.0959 |
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 |
|
1.5621 |
1.1042 |
2.1627 |
1.5488 |
1.5488 |
2.5814 |
2.5814 |
2.1935 |
2.1935 |
2.8180 |
2.8180 |
2.1910 |
2.2113 |
2.1910 |
2.2113 |
3.5342 |
2.8833 |
3.5342 |
2.8833 |
| C2 |
1.5621 |
| 2.1627 |
1.1042 |
2.5814 |
2.5814 |
1.5488 |
1.5488 |
2.8180 |
2.8180 |
2.1935 |
2.1935 |
3.5342 |
2.8833 |
3.5342 |
2.8833 |
2.1910 |
2.2113 |
2.1910 |
2.2113 |
| H3 |
1.1042 |
2.1627 |
| 3.0582 |
2.1620 |
2.1620 |
2.8007 |
2.8007 |
3.0834 |
3.0834 |
2.5887 |
2.5887 |
2.5370 |
2.4944 |
2.5370 |
2.4944 |
3.7830 |
3.2307 |
3.7830 |
3.2307 |
| H4 |
2.1627 |
1.1042 |
3.0582 |
| 2.8007 |
2.8007 |
2.1620 |
2.1620 |
2.5887 |
2.5887 |
3.0834 |
3.0834 |
3.7830 |
3.2307 |
3.7830 |
3.2307 |
2.5370 |
2.4944 |
2.5370 |
2.4944 |
| C5 |
1.5488 |
2.5814 |
2.1620 |
2.8007 |
| 2.5253 |
3.0508 |
3.9603 |
1.1001 |
2.8325 |
3.3693 |
4.2620 |
1.0983 |
1.0960 |
2.7050 |
3.4971 |
4.0739 |
2.7560 |
4.7652 |
4.3155 |
| C6 |
1.5488 |
2.5814 |
2.1620 |
2.8007 |
2.5253 |
| 3.9603 |
3.0508 |
2.8325 |
1.1001 |
4.2620 |
3.3693 |
2.7050 |
3.4971 |
1.0983 |
1.0960 |
4.7652 |
4.3155 |
4.0739 |
2.7560 |
| C7 |
2.5814 |
1.5488 |
2.8007 |
2.1620 |
3.0508 |
3.9603 |
| 2.5253 |
3.3693 |
4.2620 |
1.1001 |
2.8325 |
4.0739 |
2.7560 |
4.7652 |
4.3155 |
1.0983 |
1.0960 |
2.7050 |
3.4971 |
| C8 |
2.5814 |
1.5488 |
2.8007 |
2.1620 |
3.9603 |
3.0508 |
2.5253 |
| 4.2620 |
3.3693 |
2.8325 |
1.1001 |
4.7652 |
4.3155 |
4.0739 |
2.7560 |
2.7050 |
3.4971 |
1.0983 |
1.0960 |
| H9 |
2.1935 |
2.8180 |
3.0834 |
2.5887 |
1.1001 |
2.8325 |
3.3693 |
4.2620 |
| 2.6977 |
3.9734 |
4.8026 |
1.7746 |
1.7760 |
3.1108 |
3.8646 |
4.2340 |
2.9293 |
4.9452 |
4.5124 |
| H10 |
2.1935 |
2.8180 |
3.0834 |
2.5887 |
2.8325 |
1.1001 |
4.2620 |
3.3693 |
2.6977 |
| 4.8026 |
3.9734 |
3.1108 |
3.8646 |
1.7746 |
1.7760 |
4.9452 |
4.5124 |
4.2340 |
2.9293 |
| H11 |
2.8180 |
2.1935 |
2.5887 |
3.0834 |
3.3693 |
4.2620 |
1.1001 |
2.8325 |
3.9734 |
4.8026 |
| 2.6977 |
4.2340 |
2.9293 |
4.9452 |
4.5124 |
1.7746 |
1.7760 |
3.1108 |
3.8646 |
| H12 |
2.8180 |
2.1935 |
2.5887 |
3.0834 |
4.2620 |
3.3693 |
2.8325 |
1.1001 |
4.8026 |
3.9734 |
2.6977 |
| 4.9452 |
4.5124 |
4.2340 |
2.9293 |
3.1108 |
3.8646 |
1.7746 |
1.7760 |
| H13 |
2.1910 |
3.5342 |
2.5370 |
3.7830 |
1.0983 |
2.7050 |
4.0739 |
4.7652 |
1.7746 |
3.1108 |
4.2340 |
4.9452 |
| 1.7699 |
2.4197 |
3.7013 |
5.1272 |
3.7888 |
5.6694 |
4.9922 |
| H14 |
2.2113 |
2.8833 |
2.4944 |
3.2307 |
1.0960 |
3.4971 |
2.7560 |
4.3155 |
1.7760 |
3.8646 |
2.9293 |
4.5124 |
1.7699 |
| 3.7013 |
4.3670 |
3.7888 |
2.2125 |
4.9922 |
4.8955 |
| H15 |
2.1910 |
3.5342 |
2.5370 |
3.7830 |
2.7050 |
1.0983 |
4.7652 |
4.0739 |
3.1108 |
1.7746 |
4.9452 |
4.2340 |
2.4197 |
3.7013 |
| 1.7699 |
5.6694 |
4.9922 |
5.1272 |
3.7888 |
| H16 |
2.2113 |
2.8833 |
2.4944 |
3.2307 |
3.4971 |
1.0960 |
4.3155 |
2.7560 |
3.8646 |
1.7760 |
4.5124 |
2.9293 |
3.7013 |
4.3670 |
1.7699 |
| 4.9922 |
4.8955 |
3.7888 |
2.2125 |
| H17 |
3.5342 |
2.1910 |
3.7830 |
2.5370 |
4.0739 |
4.7652 |
1.0983 |
2.7050 |
4.2340 |
4.9452 |
1.7746 |
3.1108 |
5.1272 |
3.7888 |
5.6694 |
4.9922 |
| 1.7699 |
2.4197 |
3.7013 |
| H18 |
2.8833 |
2.2113 |
3.2307 |
2.4944 |
2.7560 |
4.3155 |
1.0960 |
3.4971 |
2.9293 |
4.5124 |
1.7760 |
3.8646 |
3.7888 |
2.2125 |
4.9922 |
4.8955 |
1.7699 |
| 3.7013 |
4.3670 |
| H19 |
3.5342 |
2.1910 |
3.7830 |
2.5370 |
4.7652 |
4.0739 |
2.7050 |
1.0983 |
4.9452 |
4.2340 |
3.1108 |
1.7746 |
5.6694 |
4.9922 |
5.1272 |
3.7888 |
2.4197 |
3.7013 |
| 1.7699 |
| H20 |
2.8833 |
2.2113 |
3.2307 |
2.4944 |
4.3155 |
2.7560 |
3.4971 |
1.0960 |
4.5124 |
2.9293 |
3.8646 |
1.7760 |
4.9922 |
4.8955 |
3.7888 |
2.2125 |
3.7013 |
4.3670 |
1.7699 |
|
Maximum atom distance is 5.6694Å
between atoms H13 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C7 |
112.149 |
|
C1 |
C2 |
C8 |
112.149 |
|
C2 |
C1 |
C5 |
112.149 |
|
C2 |
C1 |
C6 |
112.149 |
|
C5 |
C1 |
C6 |
109.221 |
|
C7 |
C2 |
C8 |
109.221 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
107.160 |
|
C1 |
C5 |
H9 |
110.662 |
|
C1 |
C5 |
H13 |
110.569 |
|
C1 |
C5 |
H14 |
112.323 |
|
C1 |
C6 |
H10 |
110.662 |
|
C1 |
C6 |
H15 |
110.569 |
|
C1 |
C6 |
H16 |
112.323 |
|
C2 |
C1 |
H3 |
107.160 |
|
C2 |
C7 |
H11 |
110.662 |
|
C2 |
C7 |
H17 |
110.569 |
|
C2 |
C7 |
H18 |
112.323 |
|
C2 |
C8 |
H12 |
110.662 |
|
C2 |
C8 |
H19 |
110.569 |
|
C2 |
C8 |
H20 |
112.323 |
|
H3 |
C1 |
C5 |
107.987 |
|
H3 |
C1 |
C6 |
107.987 |
|
H4 |
C2 |
C7 |
107.987 |
|
H4 |
C2 |
C8 |
107.987 |
|
H9 |
C5 |
H13 |
107.649 |
|
H9 |
C5 |
H14 |
107.932 |
|
H10 |
C6 |
H15 |
107.649 |
|
H10 |
C6 |
H16 |
107.932 |
|
H11 |
C7 |
H17 |
107.649 |
|
H11 |
C7 |
H18 |
107.932 |
|
H12 |
C8 |
H19 |
107.649 |
|
H12 |
C8 |
H20 |
107.932 |
|
H13 |
C5 |
H14 |
107.523 |
|
H15 |
C6 |
H16 |
107.523 |
|
H17 |
C7 |
H18 |
107.523 |
|
H19 |
C8 |
H20 |
107.523 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.