|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
B1B95/6-311G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2321 |
0.7341 |
0.0000 |
|
0.0266 |
-0.2306 |
0.7341 |
| C2 |
0.2321 |
-0.7341 |
0.0000 |
|
-0.0266 |
0.2306 |
-0.7341 |
| H3 |
-1.3312 |
0.7252 |
0.0000 |
|
0.1526 |
-1.3224 |
0.7252 |
| H4 |
1.3312 |
-0.7252 |
0.0000 |
|
-0.1526 |
1.3224 |
-0.7252 |
| C5 |
0.2321 |
1.4821 |
1.2463 |
|
1.2115 |
0.3734 |
1.4821 |
| C6 |
0.2321 |
1.4821 |
-1.2463 |
|
-1.2647 |
0.0878 |
1.4821 |
| C7 |
-0.2321 |
-1.4821 |
1.2463 |
|
1.2647 |
-0.0878 |
-1.4821 |
| C8 |
-0.2321 |
-1.4821 |
-1.2463 |
|
-1.2115 |
-0.3734 |
-1.4821 |
| H9 |
1.3214 |
1.4383 |
1.3442 |
|
1.1839 |
1.4667 |
1.4383 |
| H10 |
1.3214 |
1.4383 |
-1.3442 |
|
-1.4867 |
1.1586 |
1.4383 |
| H11 |
-1.3214 |
-1.4383 |
1.3442 |
|
1.4867 |
-1.1586 |
-1.4383 |
| H12 |
-1.3214 |
-1.4383 |
-1.3442 |
|
-1.1839 |
-1.4667 |
-1.4383 |
| H13 |
-0.0482 |
2.5364 |
1.1938 |
|
1.1914 |
0.0890 |
2.5364 |
| H14 |
-0.2005 |
1.0787 |
2.1622 |
|
2.1709 |
0.0486 |
1.0787 |
| H15 |
-0.0482 |
2.5364 |
-1.1938 |
|
-1.1804 |
-0.1847 |
2.5364 |
| H16 |
-0.2005 |
1.0787 |
-2.1622 |
|
-2.1250 |
-0.4470 |
1.0787 |
| H17 |
0.0482 |
-2.5364 |
1.1938 |
|
1.1804 |
0.1847 |
-2.5364 |
| H18 |
0.2005 |
-1.0787 |
2.1622 |
|
2.1250 |
0.4470 |
-1.0787 |
| H19 |
0.0482 |
-2.5364 |
-1.1938 |
|
-1.1914 |
-0.0890 |
-2.5364 |
| H20 |
0.2005 |
-1.0787 |
-2.1622 |
|
-2.1709 |
-0.0486 |
-1.0787 |
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 |
|
1.5398 |
1.0991 |
2.1386 |
1.5259 |
1.5259 |
2.5426 |
2.5426 |
2.1716 |
2.1716 |
2.7771 |
2.7771 |
2.1696 |
2.1897 |
2.1696 |
2.1897 |
3.4928 |
2.8545 |
3.4928 |
2.8545 |
| C2 |
1.5398 |
| 2.1386 |
1.0991 |
2.5426 |
2.5426 |
1.5259 |
1.5259 |
2.7771 |
2.7771 |
2.1716 |
2.1716 |
3.4928 |
2.8545 |
3.4928 |
2.8545 |
2.1696 |
2.1897 |
2.1696 |
2.1897 |
| H3 |
1.0991 |
2.1386 |
| 3.0318 |
2.1378 |
2.1378 |
2.7629 |
2.7629 |
3.0580 |
3.0580 |
2.5470 |
2.5470 |
2.5203 |
2.4654 |
2.5203 |
2.4654 |
3.7371 |
3.2055 |
3.7371 |
3.2055 |
| H4 |
2.1386 |
1.0991 |
3.0318 |
| 2.7629 |
2.7629 |
2.1378 |
2.1378 |
2.5470 |
2.5470 |
3.0580 |
3.0580 |
3.7371 |
3.2055 |
3.7371 |
3.2055 |
2.5203 |
2.4654 |
2.5203 |
2.4654 |
| C5 |
1.5259 |
2.5426 |
2.1378 |
2.7629 |
| 2.4927 |
3.0004 |
3.9007 |
1.0945 |
2.8105 |
3.3093 |
4.2015 |
1.0922 |
1.0903 |
2.6729 |
3.4595 |
4.0231 |
2.7198 |
4.7049 |
4.2634 |
| C6 |
1.5259 |
2.5426 |
2.1378 |
2.7629 |
2.4927 |
| 3.9007 |
3.0004 |
2.8105 |
1.0945 |
4.2015 |
3.3093 |
2.6729 |
3.4595 |
1.0922 |
1.0903 |
4.7049 |
4.2634 |
4.0231 |
2.7198 |
| C7 |
2.5426 |
1.5259 |
2.7629 |
2.1378 |
3.0004 |
3.9007 |
| 2.4927 |
3.3093 |
4.2015 |
1.0945 |
2.8105 |
4.0231 |
2.7198 |
4.7049 |
4.2634 |
1.0922 |
1.0903 |
2.6729 |
3.4595 |
| C8 |
2.5426 |
1.5259 |
2.7629 |
2.1378 |
3.9007 |
3.0004 |
2.4927 |
| 4.2015 |
3.3093 |
2.8105 |
1.0945 |
4.7049 |
4.2634 |
4.0231 |
2.7198 |
2.6729 |
3.4595 |
1.0922 |
1.0903 |
| H9 |
2.1716 |
2.7771 |
3.0580 |
2.5470 |
1.0945 |
2.8105 |
3.3093 |
4.2015 |
| 2.6883 |
3.9063 |
4.7419 |
1.7619 |
1.7649 |
3.0859 |
3.8393 |
4.1763 |
2.8741 |
4.8847 |
4.4593 |
| H10 |
2.1716 |
2.7771 |
3.0580 |
2.5470 |
2.8105 |
1.0945 |
4.2015 |
3.3093 |
2.6883 |
| 4.7419 |
3.9063 |
3.0859 |
3.8393 |
1.7619 |
1.7649 |
4.8847 |
4.4593 |
4.1763 |
2.8741 |
| H11 |
2.7771 |
2.1716 |
2.5470 |
3.0580 |
3.3093 |
4.2015 |
1.0945 |
2.8105 |
3.9063 |
4.7419 |
| 2.6883 |
4.1763 |
2.8741 |
4.8847 |
4.4593 |
1.7619 |
1.7649 |
3.0859 |
3.8393 |
| H12 |
2.7771 |
2.1716 |
2.5470 |
3.0580 |
4.2015 |
3.3093 |
2.8105 |
1.0945 |
4.7419 |
3.9063 |
2.6883 |
| 4.8847 |
4.4593 |
4.1763 |
2.8741 |
3.0859 |
3.8393 |
1.7619 |
1.7649 |
| H13 |
2.1696 |
3.4928 |
2.5203 |
3.7371 |
1.0922 |
2.6729 |
4.0231 |
4.7049 |
1.7619 |
3.0859 |
4.1763 |
4.8847 |
| 1.7567 |
2.3875 |
3.6621 |
5.0737 |
3.7508 |
5.6074 |
4.9389 |
| H14 |
2.1897 |
2.8545 |
2.4654 |
3.2055 |
1.0903 |
3.4595 |
2.7198 |
4.2634 |
1.7649 |
3.8393 |
2.8741 |
4.4593 |
1.7567 |
| 3.6621 |
4.3244 |
3.7508 |
2.1943 |
4.9389 |
4.8492 |
| H15 |
2.1696 |
3.4928 |
2.5203 |
3.7371 |
2.6729 |
1.0922 |
4.7049 |
4.0231 |
3.0859 |
1.7619 |
4.8847 |
4.1763 |
2.3875 |
3.6621 |
| 1.7567 |
5.6074 |
4.9389 |
5.0737 |
3.7508 |
| H16 |
2.1897 |
2.8545 |
2.4654 |
3.2055 |
3.4595 |
1.0903 |
4.2634 |
2.7198 |
3.8393 |
1.7649 |
4.4593 |
2.8741 |
3.6621 |
4.3244 |
1.7567 |
| 4.9389 |
4.8492 |
3.7508 |
2.1943 |
| H17 |
3.4928 |
2.1696 |
3.7371 |
2.5203 |
4.0231 |
4.7049 |
1.0922 |
2.6729 |
4.1763 |
4.8847 |
1.7619 |
3.0859 |
5.0737 |
3.7508 |
5.6074 |
4.9389 |
| 1.7567 |
2.3875 |
3.6621 |
| H18 |
2.8545 |
2.1897 |
3.2055 |
2.4654 |
2.7198 |
4.2634 |
1.0903 |
3.4595 |
2.8741 |
4.4593 |
1.7649 |
3.8393 |
3.7508 |
2.1943 |
4.9389 |
4.8492 |
1.7567 |
| 3.6621 |
4.3244 |
| H19 |
3.4928 |
2.1696 |
3.7371 |
2.5203 |
4.7049 |
4.0231 |
2.6729 |
1.0922 |
4.8847 |
4.1763 |
3.0859 |
1.7619 |
5.6074 |
4.9389 |
5.0737 |
3.7508 |
2.3875 |
3.6621 |
| 1.7567 |
| H20 |
2.8545 |
2.1897 |
3.2055 |
2.4654 |
4.2634 |
2.7198 |
3.4595 |
1.0903 |
4.4593 |
2.8741 |
3.8393 |
1.7649 |
4.9389 |
4.8492 |
3.7508 |
2.1943 |
3.6621 |
4.3244 |
1.7567 |
|
Maximum atom distance is 5.6074Å
between atoms H13 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C7 |
112.066 |
|
C1 |
C2 |
C8 |
112.066 |
|
C2 |
C1 |
C5 |
112.066 |
|
C2 |
C1 |
C6 |
112.066 |
|
C5 |
C1 |
C6 |
109.527 |
|
C7 |
C2 |
C8 |
109.527 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
107.084 |
|
C1 |
C5 |
H9 |
110.863 |
|
C1 |
C5 |
H13 |
110.843 |
|
C1 |
C5 |
H14 |
112.579 |
|
C1 |
C6 |
H10 |
110.863 |
|
C1 |
C6 |
H15 |
110.843 |
|
C1 |
C6 |
H16 |
112.579 |
|
C2 |
C1 |
H3 |
107.084 |
|
C2 |
C7 |
H11 |
110.863 |
|
C2 |
C7 |
H17 |
110.843 |
|
C2 |
C7 |
H18 |
112.579 |
|
C2 |
C8 |
H12 |
110.863 |
|
C2 |
C8 |
H19 |
110.843 |
|
C2 |
C8 |
H20 |
112.579 |
|
H3 |
C1 |
C5 |
107.951 |
|
H3 |
C1 |
C6 |
107.951 |
|
H4 |
C2 |
C7 |
107.951 |
|
H4 |
C2 |
C8 |
107.951 |
|
H9 |
C5 |
H13 |
107.359 |
|
H9 |
C5 |
H14 |
107.760 |
|
H10 |
C6 |
H15 |
107.359 |
|
H10 |
C6 |
H16 |
107.760 |
|
H11 |
C7 |
H17 |
107.359 |
|
H11 |
C7 |
H18 |
107.760 |
|
H12 |
C8 |
H19 |
107.359 |
|
H12 |
C8 |
H20 |
107.760 |
|
H13 |
C5 |
H14 |
107.207 |
|
H15 |
C6 |
H16 |
107.207 |
|
H17 |
C7 |
H18 |
107.207 |
|
H19 |
C8 |
H20 |
107.207 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.