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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
PBEPBE/3-21G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2434 |
0.7411 |
0.0000 |
|
0.0275 |
-0.2419 |
0.7411 |
| C2 |
0.2434 |
-0.7411 |
0.0000 |
|
-0.0275 |
0.2419 |
-0.7411 |
| H3 |
-1.3539 |
0.7252 |
0.0000 |
|
0.1532 |
-1.3452 |
0.7252 |
| H4 |
1.3539 |
-0.7252 |
0.0000 |
|
-0.1532 |
1.3452 |
-0.7252 |
| C5 |
0.2434 |
1.5016 |
1.2588 |
|
1.2232 |
0.3843 |
1.5016 |
| C6 |
0.2434 |
1.5016 |
-1.2588 |
|
-1.2782 |
0.0994 |
1.5016 |
| C7 |
-0.2434 |
-1.5016 |
1.2588 |
|
1.2782 |
-0.0994 |
-1.5016 |
| C8 |
-0.2434 |
-1.5016 |
-1.2588 |
|
-1.2232 |
-0.3843 |
-1.5016 |
| H9 |
1.3488 |
1.4795 |
1.3064 |
|
1.1454 |
1.4880 |
1.4795 |
| H10 |
1.3488 |
1.4795 |
-1.3064 |
|
-1.4507 |
1.1923 |
1.4795 |
| H11 |
-1.3488 |
-1.4795 |
1.3064 |
|
1.4507 |
-1.1923 |
-1.4795 |
| H12 |
-1.3488 |
-1.4795 |
-1.3064 |
|
-1.1454 |
-1.4880 |
-1.4795 |
| H13 |
-0.0773 |
2.5583 |
1.2143 |
|
1.2153 |
0.0606 |
2.5583 |
| H14 |
-0.1571 |
1.0606 |
2.1870 |
|
2.1907 |
0.0913 |
1.0606 |
| H15 |
-0.0773 |
2.5583 |
-1.2143 |
|
-1.1978 |
-0.2142 |
2.5583 |
| H16 |
-0.1571 |
1.0606 |
-2.1870 |
|
-2.1552 |
-0.4036 |
1.0606 |
| H17 |
0.0773 |
-2.5583 |
1.2143 |
|
1.1978 |
0.2142 |
-2.5583 |
| H18 |
0.1571 |
-1.0606 |
2.1870 |
|
2.1552 |
0.4036 |
-1.0606 |
| H19 |
0.0773 |
-2.5583 |
-1.2143 |
|
-1.2153 |
-0.0606 |
-2.5583 |
| H20 |
0.1571 |
-1.0606 |
-2.1870 |
|
-2.1907 |
-0.0913 |
-1.0606 |
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 |
|
1.5601 |
1.1106 |
2.1683 |
1.5492 |
1.5492 |
2.5718 |
2.5718 |
2.1880 |
2.1880 |
2.8035 |
2.8035 |
2.1919 |
2.2119 |
2.1919 |
2.2119 |
3.5304 |
2.8617 |
3.5304 |
2.8617 |
| C2 |
1.5601 |
| 2.1683 |
1.1106 |
2.5718 |
2.5718 |
1.5492 |
1.5492 |
2.8035 |
2.8035 |
2.1880 |
2.1880 |
3.5304 |
2.8617 |
3.5304 |
2.8617 |
2.1919 |
2.2119 |
2.1919 |
2.2119 |
| H3 |
1.1106 |
2.1683 |
| 3.0719 |
2.1769 |
2.1769 |
2.7887 |
2.7887 |
3.0952 |
3.0952 |
2.5628 |
2.5628 |
2.5425 |
2.5155 |
2.5425 |
2.5155 |
3.7822 |
3.2024 |
3.7822 |
3.2024 |
| H4 |
2.1683 |
1.1106 |
3.0719 |
| 2.7887 |
2.7887 |
2.1769 |
2.1769 |
2.5628 |
2.5628 |
3.0952 |
3.0952 |
3.7822 |
3.2024 |
3.7822 |
3.2024 |
2.5425 |
2.5155 |
2.5425 |
2.5155 |
| C5 |
1.5492 |
2.5718 |
2.1769 |
2.7887 |
| 2.5176 |
3.0425 |
3.9490 |
1.1066 |
2.7933 |
3.3801 |
4.2430 |
1.1052 |
1.1030 |
2.7085 |
3.4969 |
4.0636 |
2.7266 |
4.7568 |
4.2949 |
| C6 |
1.5492 |
2.5718 |
2.1769 |
2.7887 |
2.5176 |
| 3.9490 |
3.0425 |
2.7933 |
1.1066 |
4.2430 |
3.3801 |
2.7085 |
3.4969 |
1.1052 |
1.1030 |
4.7568 |
4.2949 |
4.0636 |
2.7266 |
| C7 |
2.5718 |
1.5492 |
2.7887 |
2.1769 |
3.0425 |
3.9490 |
| 2.5176 |
3.3801 |
4.2430 |
1.1066 |
2.7933 |
4.0636 |
2.7266 |
4.7568 |
4.2949 |
1.1052 |
1.1030 |
2.7085 |
3.4969 |
| C8 |
2.5718 |
1.5492 |
2.7887 |
2.1769 |
3.9490 |
3.0425 |
2.5176 |
| 4.2430 |
3.3801 |
2.7933 |
1.1066 |
4.7568 |
4.2949 |
4.0636 |
2.7266 |
2.7085 |
3.4969 |
1.1052 |
1.1030 |
| H9 |
2.1880 |
2.8035 |
3.0952 |
2.5628 |
1.1066 |
2.7933 |
3.3801 |
4.2430 |
| 2.6129 |
4.0041 |
4.7812 |
1.7906 |
1.7941 |
3.0906 |
3.8272 |
4.2343 |
2.9407 |
4.9270 |
4.4807 |
| H10 |
2.1880 |
2.8035 |
3.0952 |
2.5628 |
2.7933 |
1.1066 |
4.2430 |
3.3801 |
2.6129 |
| 4.7812 |
4.0041 |
3.0906 |
3.8272 |
1.7906 |
1.7941 |
4.9270 |
4.4807 |
4.2343 |
2.9407 |
| H11 |
2.8035 |
2.1880 |
2.5628 |
3.0952 |
3.3801 |
4.2430 |
1.1066 |
2.7933 |
4.0041 |
4.7812 |
| 2.6129 |
4.2343 |
2.9407 |
4.9270 |
4.4807 |
1.7906 |
1.7941 |
3.0906 |
3.8272 |
| H12 |
2.8035 |
2.1880 |
2.5628 |
3.0952 |
4.2430 |
3.3801 |
2.7933 |
1.1066 |
4.7812 |
4.0041 |
2.6129 |
| 4.9270 |
4.4807 |
4.2343 |
2.9407 |
3.0906 |
3.8272 |
1.7906 |
1.7941 |
| H13 |
2.1919 |
3.5304 |
2.5425 |
3.7822 |
1.1052 |
2.7085 |
4.0636 |
4.7568 |
1.7906 |
3.0906 |
4.2343 |
4.9270 |
| 1.7876 |
2.4287 |
3.7173 |
5.1190 |
3.7547 |
5.6659 |
4.9720 |
| H14 |
2.2119 |
2.8617 |
2.5155 |
3.2024 |
1.1030 |
3.4969 |
2.7266 |
4.2949 |
1.7941 |
3.8272 |
2.9407 |
4.4807 |
1.7876 |
| 3.7173 |
4.3740 |
3.7547 |
2.1443 |
4.9720 |
4.8714 |
| H15 |
2.1919 |
3.5304 |
2.5425 |
3.7822 |
2.7085 |
1.1052 |
4.7568 |
4.0636 |
3.0906 |
1.7906 |
4.9270 |
4.2343 |
2.4287 |
3.7173 |
| 1.7876 |
5.6659 |
4.9720 |
5.1190 |
3.7547 |
| H16 |
2.2119 |
2.8617 |
2.5155 |
3.2024 |
3.4969 |
1.1030 |
4.2949 |
2.7266 |
3.8272 |
1.7941 |
4.4807 |
2.9407 |
3.7173 |
4.3740 |
1.7876 |
| 4.9720 |
4.8714 |
3.7547 |
2.1443 |
| H17 |
3.5304 |
2.1919 |
3.7822 |
2.5425 |
4.0636 |
4.7568 |
1.1052 |
2.7085 |
4.2343 |
4.9270 |
1.7906 |
3.0906 |
5.1190 |
3.7547 |
5.6659 |
4.9720 |
| 1.7876 |
2.4287 |
3.7173 |
| H18 |
2.8617 |
2.2119 |
3.2024 |
2.5155 |
2.7266 |
4.2949 |
1.1030 |
3.4969 |
2.9407 |
4.4807 |
1.7941 |
3.8272 |
3.7547 |
2.1443 |
4.9720 |
4.8714 |
1.7876 |
| 3.7173 |
4.3740 |
| H19 |
3.5304 |
2.1919 |
3.7822 |
2.5425 |
4.7568 |
4.0636 |
2.7085 |
1.1052 |
4.9270 |
4.2343 |
3.0906 |
1.7906 |
5.6659 |
4.9720 |
5.1190 |
3.7547 |
2.4287 |
3.7173 |
| 1.7876 |
| H20 |
2.8617 |
2.2119 |
3.2024 |
2.5155 |
4.2949 |
2.7266 |
3.4969 |
1.1030 |
4.4807 |
2.9407 |
3.8272 |
1.7941 |
4.9720 |
4.8714 |
3.7547 |
2.1443 |
3.7173 |
4.3740 |
1.7876 |
|
Maximum atom distance is 5.6659Å
between atoms H13 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C7 |
111.613 |
|
C1 |
C2 |
C8 |
111.613 |
|
C2 |
C1 |
C5 |
111.613 |
|
C2 |
C1 |
C6 |
111.613 |
|
C5 |
C1 |
C6 |
108.688 |
|
C7 |
C2 |
C8 |
108.688 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
107.368 |
|
C1 |
C5 |
H9 |
109.822 |
|
C1 |
C5 |
H13 |
110.212 |
|
C1 |
C5 |
H14 |
111.922 |
|
C1 |
C6 |
H10 |
109.822 |
|
C1 |
C6 |
H15 |
110.212 |
|
C1 |
C6 |
H16 |
111.922 |
|
C2 |
C1 |
H3 |
107.368 |
|
C2 |
C7 |
H11 |
109.822 |
|
C2 |
C7 |
H17 |
110.212 |
|
C2 |
C7 |
H18 |
111.922 |
|
C2 |
C8 |
H12 |
109.822 |
|
C2 |
C8 |
H19 |
110.212 |
|
C2 |
C8 |
H20 |
111.922 |
|
H3 |
C1 |
C5 |
108.738 |
|
H3 |
C1 |
C6 |
108.738 |
|
H4 |
C2 |
C7 |
108.738 |
|
H4 |
C2 |
C8 |
108.738 |
|
H9 |
C5 |
H13 |
108.105 |
|
H9 |
C5 |
H14 |
108.575 |
|
H10 |
C6 |
H15 |
108.105 |
|
H10 |
C6 |
H16 |
108.575 |
|
H11 |
C7 |
H17 |
108.105 |
|
H11 |
C7 |
H18 |
108.575 |
|
H12 |
C8 |
H19 |
108.105 |
|
H12 |
C8 |
H20 |
108.575 |
|
H13 |
C5 |
H14 |
108.105 |
|
H15 |
C6 |
H16 |
108.105 |
|
H17 |
C7 |
H18 |
108.105 |
|
H19 |
C8 |
H20 |
108.105 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.