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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
QCISD/6-311G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7729 |
0.0000 |
|
-0.0000 |
0.0000 |
0.7729 |
| C2 |
0.0000 |
-0.7729 |
0.0000 |
|
0.0000 |
-0.0000 |
-0.7729 |
| H3 |
-1.0548 |
1.0984 |
0.0000 |
|
-0.4321 |
0.9623 |
1.0984 |
| H4 |
1.0548 |
-1.0984 |
0.0000 |
|
0.4321 |
-0.9623 |
-1.0984 |
| C5 |
0.6720 |
1.3503 |
1.2546 |
|
1.4197 |
-0.0991 |
1.3503 |
| C6 |
0.6720 |
1.3503 |
-1.2546 |
|
-0.8692 |
-1.1269 |
1.3503 |
| C7 |
-0.6720 |
-1.3503 |
1.2546 |
|
0.8692 |
1.1269 |
-1.3503 |
| C8 |
-0.6720 |
-1.3503 |
-1.2546 |
|
-1.4197 |
0.0991 |
-1.3503 |
| H9 |
1.6989 |
0.9707 |
1.3535 |
|
1.9307 |
-0.9954 |
0.9707 |
| H10 |
1.6989 |
0.9707 |
-1.3535 |
|
-0.5388 |
-2.1043 |
0.9707 |
| H11 |
-1.6989 |
-0.9707 |
1.3535 |
|
0.5388 |
2.1043 |
-0.9707 |
| H12 |
-1.6989 |
-0.9707 |
-1.3535 |
|
-1.9307 |
0.9954 |
-0.9707 |
| H13 |
0.7267 |
2.4444 |
1.1945 |
|
1.3874 |
-0.1736 |
2.4444 |
| H14 |
0.1295 |
1.1005 |
2.1721 |
|
2.0345 |
0.7716 |
1.1005 |
| H15 |
0.7267 |
2.4444 |
-1.1945 |
|
-0.7920 |
-1.1523 |
2.4444 |
| H16 |
0.1295 |
1.1005 |
-2.1721 |
|
-1.9284 |
-1.0079 |
1.1005 |
| H17 |
-0.7267 |
-2.4444 |
1.1945 |
|
0.7920 |
1.1523 |
-2.4444 |
| H18 |
-0.1295 |
-1.1005 |
2.1721 |
|
1.9284 |
1.0079 |
-1.1005 |
| H19 |
-0.7267 |
-2.4444 |
-1.1945 |
|
-1.3874 |
0.1736 |
-2.4444 |
| H20 |
-0.1295 |
-1.1005 |
-2.1721 |
|
-2.0345 |
-0.7716 |
-1.1005 |
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 |
|
1.5458 |
1.1039 |
2.1482 |
1.5359 |
1.5359 |
2.5561 |
2.5561 |
2.1811 |
2.1811 |
2.7854 |
2.7854 |
2.1792 |
2.2005 |
2.1792 |
2.2005 |
3.5080 |
2.8713 |
3.5080 |
2.8713 |
| C2 |
1.5458 |
| 2.1482 |
1.1039 |
2.5561 |
2.5561 |
1.5359 |
1.5359 |
2.7854 |
2.7854 |
2.1811 |
2.1811 |
3.5080 |
2.8713 |
3.5080 |
2.8713 |
2.1792 |
2.2005 |
2.1792 |
2.2005 |
| H3 |
1.1039 |
2.1482 |
| 3.0458 |
2.1492 |
2.1492 |
2.7780 |
2.7780 |
3.0711 |
3.0711 |
2.5551 |
2.5551 |
2.5323 |
2.4740 |
2.5323 |
2.4740 |
3.7532 |
3.2264 |
3.7532 |
3.2264 |
| H4 |
2.1482 |
1.1039 |
3.0458 |
| 2.7780 |
2.7780 |
2.1492 |
2.1492 |
2.5551 |
2.5551 |
3.0711 |
3.0711 |
3.7532 |
3.2264 |
3.7532 |
3.2264 |
2.5323 |
2.4740 |
2.5323 |
2.4740 |
| C5 |
1.5359 |
2.5561 |
2.1492 |
2.7780 |
| 2.5091 |
3.0166 |
3.9237 |
1.0993 |
2.8285 |
3.3194 |
4.2202 |
1.0971 |
1.0948 |
2.6829 |
3.4783 |
4.0448 |
2.7369 |
4.7281 |
4.2885 |
| C6 |
1.5359 |
2.5561 |
2.1492 |
2.7780 |
2.5091 |
| 3.9237 |
3.0166 |
2.8285 |
1.0993 |
4.2202 |
3.3194 |
2.6829 |
3.4783 |
1.0971 |
1.0948 |
4.7281 |
4.2885 |
4.0448 |
2.7369 |
| C7 |
2.5561 |
1.5359 |
2.7780 |
2.1492 |
3.0166 |
3.9237 |
| 2.5091 |
3.3194 |
4.2202 |
1.0993 |
2.8285 |
4.0448 |
2.7369 |
4.7281 |
4.2885 |
1.0971 |
1.0948 |
2.6829 |
3.4783 |
| C8 |
2.5561 |
1.5359 |
2.7780 |
2.1492 |
3.9237 |
3.0166 |
2.5091 |
| 4.2202 |
3.3194 |
2.8285 |
1.0993 |
4.7281 |
4.2885 |
4.0448 |
2.7369 |
2.6829 |
3.4783 |
1.0971 |
1.0948 |
| H9 |
2.1811 |
2.7854 |
3.0711 |
2.5551 |
1.0993 |
2.8285 |
3.3194 |
4.2202 |
| 2.7070 |
3.9134 |
4.7584 |
1.7726 |
1.7748 |
3.0999 |
3.8613 |
4.1919 |
2.8815 |
4.9030 |
4.4792 |
| H10 |
2.1811 |
2.7854 |
3.0711 |
2.5551 |
2.8285 |
1.0993 |
4.2202 |
3.3194 |
2.7070 |
| 4.7584 |
3.9134 |
3.0999 |
3.8613 |
1.7726 |
1.7748 |
4.9030 |
4.4792 |
4.1919 |
2.8815 |
| H11 |
2.7854 |
2.1811 |
2.5551 |
3.0711 |
3.3194 |
4.2202 |
1.0993 |
2.8285 |
3.9134 |
4.7584 |
| 2.7070 |
4.1919 |
2.8815 |
4.9030 |
4.4792 |
1.7726 |
1.7748 |
3.0999 |
3.8613 |
| H12 |
2.7854 |
2.1811 |
2.5551 |
3.0711 |
4.2202 |
3.3194 |
2.8285 |
1.0993 |
4.7584 |
3.9134 |
2.7070 |
| 4.9030 |
4.4792 |
4.1919 |
2.8815 |
3.0999 |
3.8613 |
1.7726 |
1.7748 |
| H13 |
2.1792 |
3.5080 |
2.5323 |
3.7532 |
1.0971 |
2.6829 |
4.0448 |
4.7281 |
1.7726 |
3.0999 |
4.1919 |
4.9030 |
| 1.7659 |
2.3891 |
3.6738 |
5.1003 |
3.7756 |
5.6322 |
4.9632 |
| H14 |
2.2005 |
2.8713 |
2.4740 |
3.2264 |
1.0948 |
3.4783 |
2.7369 |
4.2885 |
1.7748 |
3.8613 |
2.8815 |
4.4792 |
1.7659 |
| 3.6738 |
4.3442 |
3.7756 |
2.2162 |
4.9632 |
4.8768 |
| H15 |
2.1792 |
3.5080 |
2.5323 |
3.7532 |
2.6829 |
1.0971 |
4.7281 |
4.0448 |
3.0999 |
1.7726 |
4.9030 |
4.1919 |
2.3891 |
3.6738 |
| 1.7659 |
5.6322 |
4.9632 |
5.1003 |
3.7756 |
| H16 |
2.2005 |
2.8713 |
2.4740 |
3.2264 |
3.4783 |
1.0948 |
4.2885 |
2.7369 |
3.8613 |
1.7748 |
4.4792 |
2.8815 |
3.6738 |
4.3442 |
1.7659 |
| 4.9632 |
4.8768 |
3.7756 |
2.2162 |
| H17 |
3.5080 |
2.1792 |
3.7532 |
2.5323 |
4.0448 |
4.7281 |
1.0971 |
2.6829 |
4.1919 |
4.9030 |
1.7726 |
3.0999 |
5.1003 |
3.7756 |
5.6322 |
4.9632 |
| 1.7659 |
2.3891 |
3.6738 |
| H18 |
2.8713 |
2.2005 |
3.2264 |
2.4740 |
2.7369 |
4.2885 |
1.0948 |
3.4783 |
2.8815 |
4.4792 |
1.7748 |
3.8613 |
3.7756 |
2.2162 |
4.9632 |
4.8768 |
1.7659 |
| 3.6738 |
4.3442 |
| H19 |
3.5080 |
2.1792 |
3.7532 |
2.5323 |
4.7281 |
4.0448 |
2.6829 |
1.0971 |
4.9030 |
4.1919 |
3.0999 |
1.7726 |
5.6322 |
4.9632 |
5.1003 |
3.7756 |
2.3891 |
3.6738 |
| 1.7659 |
| H20 |
2.8713 |
2.2005 |
3.2264 |
2.4740 |
4.2885 |
2.7369 |
3.4783 |
1.0948 |
4.4792 |
2.8815 |
3.8613 |
1.7748 |
4.9632 |
4.8768 |
3.7756 |
2.2162 |
3.6738 |
4.3442 |
1.7659 |
|
Maximum atom distance is 5.6322Å
between atoms H13 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C7 |
112.084 |
|
C1 |
C2 |
C8 |
112.084 |
|
C2 |
C1 |
C5 |
112.084 |
|
C2 |
C1 |
C6 |
112.084 |
|
C5 |
C1 |
C6 |
109.539 |
|
C7 |
C2 |
C8 |
109.539 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
107.151 |
|
C1 |
C5 |
H9 |
110.634 |
|
C1 |
C5 |
H13 |
110.615 |
|
C1 |
C5 |
H14 |
112.457 |
|
C1 |
C6 |
H10 |
110.634 |
|
C1 |
C6 |
H15 |
110.615 |
|
C1 |
C6 |
H16 |
112.457 |
|
C2 |
C1 |
H3 |
107.151 |
|
C2 |
C7 |
H11 |
110.634 |
|
C2 |
C7 |
H17 |
110.615 |
|
C2 |
C7 |
H18 |
112.457 |
|
C2 |
C8 |
H12 |
110.634 |
|
C2 |
C8 |
H19 |
110.615 |
|
C2 |
C8 |
H20 |
112.457 |
|
H3 |
C1 |
C5 |
107.890 |
|
H3 |
C1 |
C6 |
107.890 |
|
H4 |
C2 |
C7 |
107.890 |
|
H4 |
C2 |
C8 |
107.890 |
|
H9 |
C5 |
H13 |
107.618 |
|
H9 |
C5 |
H14 |
107.977 |
|
H10 |
C6 |
H15 |
107.618 |
|
H10 |
C6 |
H16 |
107.977 |
|
H11 |
C7 |
H17 |
107.618 |
|
H11 |
C7 |
H18 |
107.977 |
|
H12 |
C8 |
H19 |
107.618 |
|
H12 |
C8 |
H20 |
107.977 |
|
H13 |
C5 |
H14 |
107.348 |
|
H15 |
C6 |
H16 |
107.348 |
|
H17 |
C7 |
H18 |
107.348 |
|
H19 |
C8 |
H20 |
107.348 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.