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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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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/CEP-121G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7810 |
0.0000 |
|
-0.0000 |
0.0000 |
0.7810 |
| C2 |
0.0000 |
-0.7810 |
0.0000 |
|
0.0000 |
-0.0000 |
-0.7810 |
| H3 |
-1.0543 |
1.1087 |
0.0000 |
|
-0.4301 |
0.9626 |
1.1087 |
| H4 |
1.0543 |
-1.1087 |
0.0000 |
|
0.4301 |
-0.9626 |
-1.1087 |
| C5 |
0.6787 |
1.3695 |
1.2622 |
|
1.4293 |
-0.1047 |
1.3695 |
| C6 |
0.6787 |
1.3695 |
-1.2622 |
|
-0.8755 |
-1.1346 |
1.3695 |
| C7 |
-0.6787 |
-1.3695 |
1.2622 |
|
0.8755 |
1.1346 |
-1.3695 |
| C8 |
-0.6787 |
-1.3695 |
-1.2622 |
|
-1.4293 |
0.1047 |
-1.3695 |
| H9 |
1.7163 |
1.0144 |
1.3525 |
|
1.9350 |
-1.0152 |
1.0144 |
| H10 |
1.7163 |
1.0144 |
-1.3525 |
|
-0.5346 |
-2.1188 |
1.0144 |
| H11 |
-1.7163 |
-1.0144 |
1.3525 |
|
0.5346 |
2.1188 |
-1.0144 |
| H12 |
-1.7163 |
-1.0144 |
-1.3525 |
|
-1.9350 |
1.0152 |
-1.0144 |
| H13 |
0.7098 |
2.4661 |
1.2090 |
|
1.3934 |
-0.1548 |
2.4661 |
| H14 |
0.1527 |
1.1023 |
2.1860 |
|
2.0581 |
0.7524 |
1.1023 |
| H15 |
0.7098 |
2.4661 |
-1.2090 |
|
-0.8143 |
-1.1413 |
2.4661 |
| H16 |
0.1527 |
1.1023 |
-2.1860 |
|
-1.9335 |
-1.0312 |
1.1023 |
| H17 |
-0.7098 |
-2.4661 |
1.2090 |
|
0.8143 |
1.1413 |
-2.4661 |
| H18 |
-0.1527 |
-1.1023 |
2.1860 |
|
1.9335 |
1.0312 |
-1.1023 |
| H19 |
-0.7098 |
-2.4661 |
-1.2090 |
|
-1.3934 |
0.1548 |
-2.4661 |
| H20 |
-0.1527 |
-1.1023 |
-2.1860 |
|
-2.0581 |
-0.7524 |
-1.1023 |
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 |
|
1.5620 |
1.1041 |
2.1640 |
1.5493 |
1.5493 |
2.5843 |
2.5843 |
2.1976 |
2.1976 |
2.8282 |
2.8282 |
2.1921 |
2.2147 |
2.1921 |
2.2147 |
3.5369 |
2.8894 |
3.5369 |
2.8894 |
| C2 |
1.5620 |
| 2.1640 |
1.1041 |
2.5843 |
2.5843 |
1.5493 |
1.5493 |
2.8282 |
2.8282 |
2.1976 |
2.1976 |
3.5369 |
2.8894 |
3.5369 |
2.8894 |
2.1921 |
2.2147 |
2.1921 |
2.2147 |
| H3 |
1.1041 |
2.1640 |
| 3.0600 |
2.1598 |
2.1598 |
2.8064 |
2.8064 |
3.0846 |
3.0846 |
2.6029 |
2.6029 |
2.5331 |
2.4971 |
2.5331 |
2.4971 |
3.7895 |
3.2373 |
3.7895 |
3.2373 |
| H4 |
2.1640 |
1.1041 |
3.0600 |
| 2.8064 |
2.8064 |
2.1598 |
2.1598 |
2.6029 |
2.6029 |
3.0846 |
3.0846 |
3.7895 |
3.2373 |
3.7895 |
3.2373 |
2.5331 |
2.4971 |
2.5331 |
2.4971 |
| C5 |
1.5493 |
2.5843 |
2.1598 |
2.8064 |
| 2.5245 |
3.0569 |
3.9646 |
1.1004 |
2.8354 |
3.3805 |
4.2727 |
1.0984 |
1.0961 |
2.7038 |
3.4983 |
4.0796 |
2.7667 |
4.7694 |
4.3233 |
| C6 |
1.5493 |
2.5843 |
2.1598 |
2.8064 |
2.5245 |
| 3.9646 |
3.0569 |
2.8354 |
1.1004 |
4.2727 |
3.3805 |
2.7038 |
3.4983 |
1.0984 |
1.0961 |
4.7694 |
4.3233 |
4.0796 |
2.7667 |
| C7 |
2.5843 |
1.5493 |
2.8064 |
2.1598 |
3.0569 |
3.9646 |
| 2.5245 |
3.3805 |
4.2727 |
1.1004 |
2.8354 |
4.0796 |
2.7667 |
4.7694 |
4.3233 |
1.0984 |
1.0961 |
2.7038 |
3.4983 |
| C8 |
2.5843 |
1.5493 |
2.8064 |
2.1598 |
3.9646 |
3.0569 |
2.5245 |
| 4.2727 |
3.3805 |
2.8354 |
1.1004 |
4.7694 |
4.3233 |
4.0796 |
2.7667 |
2.7038 |
3.4983 |
1.0984 |
1.0961 |
| H9 |
2.1976 |
2.8282 |
3.0846 |
2.6029 |
1.1004 |
2.8354 |
3.3805 |
4.2727 |
| 2.7050 |
3.9874 |
4.8183 |
1.7723 |
1.7741 |
3.1116 |
3.8696 |
4.2451 |
2.9442 |
4.9560 |
4.5271 |
| H10 |
2.1976 |
2.8282 |
3.0846 |
2.6029 |
2.8354 |
1.1004 |
4.2727 |
3.3805 |
2.7050 |
| 4.8183 |
3.9874 |
3.1116 |
3.8696 |
1.7723 |
1.7741 |
4.9560 |
4.5271 |
4.2451 |
2.9442 |
| H11 |
2.8282 |
2.1976 |
2.6029 |
3.0846 |
3.3805 |
4.2727 |
1.1004 |
2.8354 |
3.9874 |
4.8183 |
| 2.7050 |
4.2451 |
2.9442 |
4.9560 |
4.5271 |
1.7723 |
1.7741 |
3.1116 |
3.8696 |
| H12 |
2.8282 |
2.1976 |
2.6029 |
3.0846 |
4.2727 |
3.3805 |
2.8354 |
1.1004 |
4.8183 |
3.9874 |
2.7050 |
| 4.9560 |
4.5271 |
4.2451 |
2.9442 |
3.1116 |
3.8696 |
1.7723 |
1.7741 |
| H13 |
2.1921 |
3.5369 |
2.5331 |
3.7895 |
1.0984 |
2.7038 |
4.0796 |
4.7694 |
1.7723 |
3.1116 |
4.2451 |
4.9560 |
| 1.7677 |
2.4181 |
3.7009 |
5.1325 |
3.7990 |
5.6736 |
5.0004 |
| H14 |
2.2147 |
2.8894 |
2.4971 |
3.2373 |
1.0961 |
3.4983 |
2.7667 |
4.3233 |
1.7741 |
3.8696 |
2.9442 |
4.5271 |
1.7677 |
| 3.7009 |
4.3720 |
3.7990 |
2.2257 |
5.0004 |
4.9059 |
| H15 |
2.1921 |
3.5369 |
2.5331 |
3.7895 |
2.7038 |
1.0984 |
4.7694 |
4.0796 |
3.1116 |
1.7723 |
4.9560 |
4.2451 |
2.4181 |
3.7009 |
| 1.7677 |
5.6736 |
5.0004 |
5.1325 |
3.7990 |
| H16 |
2.2147 |
2.8894 |
2.4971 |
3.2373 |
3.4983 |
1.0961 |
4.3233 |
2.7667 |
3.8696 |
1.7741 |
4.5271 |
2.9442 |
3.7009 |
4.3720 |
1.7677 |
| 5.0004 |
4.9059 |
3.7990 |
2.2257 |
| H17 |
3.5369 |
2.1921 |
3.7895 |
2.5331 |
4.0796 |
4.7694 |
1.0984 |
2.7038 |
4.2451 |
4.9560 |
1.7723 |
3.1116 |
5.1325 |
3.7990 |
5.6736 |
5.0004 |
| 1.7677 |
2.4181 |
3.7009 |
| H18 |
2.8894 |
2.2147 |
3.2373 |
2.4971 |
2.7667 |
4.3233 |
1.0961 |
3.4983 |
2.9442 |
4.5271 |
1.7741 |
3.8696 |
3.7990 |
2.2257 |
5.0004 |
4.9059 |
1.7677 |
| 3.7009 |
4.3720 |
| H19 |
3.5369 |
2.1921 |
3.7895 |
2.5331 |
4.7694 |
4.0796 |
2.7038 |
1.0984 |
4.9560 |
4.2451 |
3.1116 |
1.7723 |
5.6736 |
5.0004 |
5.1325 |
3.7990 |
2.4181 |
3.7009 |
| 1.7677 |
| H20 |
2.8894 |
2.2147 |
3.2373 |
2.4971 |
4.3233 |
2.7667 |
3.4983 |
1.0961 |
4.5271 |
2.9442 |
3.8696 |
1.7741 |
5.0004 |
4.9059 |
3.7990 |
2.2257 |
3.7009 |
4.3720 |
1.7677 |
|
Maximum atom distance is 5.6736Å
between atoms H13 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C7 |
112.323 |
|
C1 |
C2 |
C8 |
112.323 |
|
C2 |
C1 |
C5 |
112.323 |
|
C2 |
C1 |
C6 |
112.323 |
|
C5 |
C1 |
C6 |
109.122 |
|
C7 |
C2 |
C8 |
109.122 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
107.266 |
|
C1 |
C5 |
H9 |
110.938 |
|
C1 |
C5 |
H13 |
110.620 |
|
C1 |
C5 |
H14 |
112.567 |
|
C1 |
C6 |
H10 |
110.938 |
|
C1 |
C6 |
H15 |
110.620 |
|
C1 |
C6 |
H16 |
112.567 |
|
C2 |
C1 |
H3 |
107.266 |
|
C2 |
C7 |
H11 |
110.938 |
|
C2 |
C7 |
H17 |
110.620 |
|
C2 |
C7 |
H18 |
112.567 |
|
C2 |
C8 |
H12 |
110.938 |
|
C2 |
C8 |
H19 |
110.620 |
|
C2 |
C8 |
H20 |
112.567 |
|
H3 |
C1 |
C5 |
107.796 |
|
H3 |
C1 |
C6 |
107.796 |
|
H4 |
C2 |
C7 |
107.796 |
|
H4 |
C2 |
C8 |
107.796 |
|
H9 |
C5 |
H13 |
107.427 |
|
H9 |
C5 |
H14 |
107.746 |
|
H10 |
C6 |
H15 |
107.427 |
|
H10 |
C6 |
H16 |
107.746 |
|
H11 |
C7 |
H17 |
107.427 |
|
H11 |
C7 |
H18 |
107.746 |
|
H12 |
C8 |
H19 |
107.427 |
|
H12 |
C8 |
H20 |
107.746 |
|
H13 |
C5 |
H14 |
107.323 |
|
H15 |
C6 |
H16 |
107.323 |
|
H17 |
C7 |
H18 |
107.323 |
|
H19 |
C8 |
H20 |
107.323 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.