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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
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7753 |
0.0000 |
|
0.0000 |
0.0000 |
0.7753 |
| C2 |
0.0000 |
-0.7753 |
0.0000 |
|
-0.0000 |
-0.0000 |
-0.7753 |
| H3 |
-1.0523 |
1.0992 |
0.0000 |
|
-0.1153 |
1.0460 |
1.0992 |
| H4 |
1.0523 |
-1.0992 |
0.0000 |
|
0.1153 |
-1.0460 |
-1.0992 |
| C5 |
0.6710 |
1.3596 |
1.2537 |
|
1.3197 |
-0.5296 |
1.3596 |
| C6 |
0.6710 |
1.3596 |
-1.2537 |
|
-1.1726 |
-0.8044 |
1.3596 |
| C7 |
-0.6710 |
-1.3596 |
1.2537 |
|
1.1726 |
0.8044 |
-1.3596 |
| C8 |
-0.6710 |
-1.3596 |
-1.2537 |
|
-1.3197 |
0.5296 |
-1.3596 |
| H9 |
1.7074 |
1.0103 |
1.3415 |
|
1.5205 |
-1.5501 |
1.0103 |
| H10 |
1.7074 |
1.0103 |
-1.3415 |
|
-1.1463 |
-1.8441 |
1.0103 |
| H11 |
-1.7074 |
-1.0103 |
1.3415 |
|
1.1463 |
1.8441 |
-1.0103 |
| H12 |
-1.7074 |
-1.0103 |
-1.3415 |
|
-1.5205 |
1.5501 |
-1.0103 |
| H13 |
0.6968 |
2.4531 |
1.2028 |
|
1.2719 |
-0.5608 |
2.4531 |
| H14 |
0.1479 |
1.0875 |
2.1737 |
|
2.1768 |
0.0912 |
1.0875 |
| H15 |
0.6968 |
2.4531 |
-1.2028 |
|
-1.1192 |
-0.8244 |
2.4531 |
| H16 |
0.1479 |
1.0875 |
-2.1737 |
|
-2.1444 |
-0.3852 |
1.0875 |
| H17 |
-0.6968 |
-2.4531 |
1.2028 |
|
1.1192 |
0.8244 |
-2.4531 |
| H18 |
-0.1479 |
-1.0875 |
2.1737 |
|
2.1444 |
0.3852 |
-1.0875 |
| H19 |
-0.6968 |
-2.4531 |
-1.2028 |
|
-1.2719 |
0.5608 |
-2.4531 |
| H20 |
-0.1479 |
-1.0875 |
-2.1737 |
|
-2.1768 |
-0.0912 |
-1.0875 |
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 |
|
1.5506 |
1.1010 |
2.1497 |
1.5374 |
1.5374 |
2.5651 |
2.5651 |
2.1840 |
2.1840 |
2.8112 |
2.8112 |
2.1788 |
2.2010 |
2.1788 |
2.2010 |
3.5150 |
2.8665 |
3.5150 |
2.8665 |
| C2 |
1.5506 |
| 2.1497 |
1.1010 |
2.5651 |
2.5651 |
1.5374 |
1.5374 |
2.8112 |
2.8112 |
2.1840 |
2.1840 |
3.5150 |
2.8665 |
3.5150 |
2.8665 |
2.1788 |
2.2010 |
2.1788 |
2.2010 |
| H3 |
1.1010 |
2.1497 |
| 3.0435 |
2.1470 |
2.1470 |
2.7862 |
2.7862 |
3.0698 |
3.0698 |
2.5843 |
2.5843 |
2.5178 |
2.4831 |
2.5178 |
2.4831 |
3.7672 |
3.2132 |
3.7672 |
3.2132 |
| H4 |
2.1497 |
1.1010 |
3.0435 |
| 2.7862 |
2.7862 |
2.1470 |
2.1470 |
2.5843 |
2.5843 |
3.0698 |
3.0698 |
3.7672 |
3.2132 |
3.7672 |
3.2132 |
2.5178 |
2.4831 |
2.5178 |
2.4831 |
| C5 |
1.5374 |
2.5651 |
2.1470 |
2.7862 |
| 2.5074 |
3.0323 |
3.9347 |
1.0972 |
2.8162 |
3.3587 |
4.2436 |
1.0950 |
1.0927 |
2.6890 |
3.4778 |
4.0510 |
2.7396 |
4.7373 |
4.2902 |
| C6 |
1.5374 |
2.5651 |
2.1470 |
2.7862 |
2.5074 |
| 3.9347 |
3.0323 |
2.8162 |
1.0972 |
4.2436 |
3.3587 |
2.6890 |
3.4778 |
1.0950 |
1.0927 |
4.7373 |
4.2902 |
4.0510 |
2.7396 |
| C7 |
2.5651 |
1.5374 |
2.7862 |
2.1470 |
3.0323 |
3.9347 |
| 2.5074 |
3.3587 |
4.2436 |
1.0972 |
2.8162 |
4.0510 |
2.7396 |
4.7373 |
4.2902 |
1.0950 |
1.0927 |
2.6890 |
3.4778 |
| C8 |
2.5651 |
1.5374 |
2.7862 |
2.1470 |
3.9347 |
3.0323 |
2.5074 |
| 4.2436 |
3.3587 |
2.8162 |
1.0972 |
4.7373 |
4.2902 |
4.0510 |
2.7396 |
2.6890 |
3.4778 |
1.0950 |
1.0927 |
| H9 |
2.1840 |
2.8112 |
3.0698 |
2.5843 |
1.0972 |
2.8162 |
3.3587 |
4.2436 |
| 2.6830 |
3.9678 |
4.7898 |
1.7670 |
1.7693 |
3.0945 |
3.8464 |
4.2184 |
2.9216 |
4.9243 |
4.4944 |
| H10 |
2.1840 |
2.8112 |
3.0698 |
2.5843 |
2.8162 |
1.0972 |
4.2436 |
3.3587 |
2.6830 |
| 4.7898 |
3.9678 |
3.0945 |
3.8464 |
1.7670 |
1.7693 |
4.9243 |
4.4944 |
4.2184 |
2.9216 |
| H11 |
2.8112 |
2.1840 |
2.5843 |
3.0698 |
3.3587 |
4.2436 |
1.0972 |
2.8162 |
3.9678 |
4.7898 |
| 2.6830 |
4.2184 |
2.9216 |
4.9243 |
4.4944 |
1.7670 |
1.7693 |
3.0945 |
3.8464 |
| H12 |
2.8112 |
2.1840 |
2.5843 |
3.0698 |
4.2436 |
3.3587 |
2.8162 |
1.0972 |
4.7898 |
3.9678 |
2.6830 |
| 4.9243 |
4.4944 |
4.2184 |
2.9216 |
3.0945 |
3.8464 |
1.7670 |
1.7693 |
| H13 |
2.1788 |
3.5150 |
2.5178 |
3.7672 |
1.0950 |
2.6890 |
4.0510 |
4.7373 |
1.7670 |
3.0945 |
4.2184 |
4.9243 |
| 1.7632 |
2.4056 |
3.6833 |
5.1003 |
3.7673 |
5.6391 |
4.9649 |
| H14 |
2.2010 |
2.8665 |
2.4831 |
3.2132 |
1.0927 |
3.4778 |
2.7396 |
4.2902 |
1.7693 |
3.8464 |
2.9216 |
4.4944 |
1.7632 |
| 3.6833 |
4.3474 |
3.7673 |
2.1950 |
4.9649 |
4.8702 |
| H15 |
2.1788 |
3.5150 |
2.5178 |
3.7672 |
2.6890 |
1.0950 |
4.7373 |
4.0510 |
3.0945 |
1.7670 |
4.9243 |
4.2184 |
2.4056 |
3.6833 |
| 1.7632 |
5.6391 |
4.9649 |
5.1003 |
3.7673 |
| H16 |
2.2010 |
2.8665 |
2.4831 |
3.2132 |
3.4778 |
1.0927 |
4.2902 |
2.7396 |
3.8464 |
1.7693 |
4.4944 |
2.9216 |
3.6833 |
4.3474 |
1.7632 |
| 4.9649 |
4.8702 |
3.7673 |
2.1950 |
| H17 |
3.5150 |
2.1788 |
3.7672 |
2.5178 |
4.0510 |
4.7373 |
1.0950 |
2.6890 |
4.2184 |
4.9243 |
1.7670 |
3.0945 |
5.1003 |
3.7673 |
5.6391 |
4.9649 |
| 1.7632 |
2.4056 |
3.6833 |
| H18 |
2.8665 |
2.2010 |
3.2132 |
2.4831 |
2.7396 |
4.2902 |
1.0927 |
3.4778 |
2.9216 |
4.4944 |
1.7693 |
3.8464 |
3.7673 |
2.1950 |
4.9649 |
4.8702 |
1.7632 |
| 3.6833 |
4.3474 |
| H19 |
3.5150 |
2.1788 |
3.7672 |
2.5178 |
4.7373 |
4.0510 |
2.6890 |
1.0950 |
4.9243 |
4.2184 |
3.0945 |
1.7670 |
5.6391 |
4.9649 |
5.1003 |
3.7673 |
2.4056 |
3.6833 |
| 1.7632 |
| H20 |
2.8665 |
2.2010 |
3.2132 |
2.4831 |
4.2902 |
2.7396 |
3.4778 |
1.0927 |
4.4944 |
2.9216 |
3.8464 |
1.7693 |
4.9649 |
4.8702 |
3.7673 |
2.1950 |
3.6833 |
4.3474 |
1.7632 |
|
Maximum atom distance is 5.6391Å
between atoms H13 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C7 |
112.270 |
|
C1 |
C2 |
C8 |
112.270 |
|
C2 |
C1 |
C5 |
112.270 |
|
C2 |
C1 |
C6 |
112.270 |
|
C5 |
C1 |
C6 |
109.452 |
|
C7 |
C2 |
C8 |
109.452 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
107.078 |
|
C1 |
C5 |
H9 |
110.907 |
|
C1 |
C5 |
H13 |
110.580 |
|
C1 |
C5 |
H14 |
112.437 |
|
C1 |
C6 |
H10 |
110.907 |
|
C1 |
C6 |
H15 |
110.580 |
|
C1 |
C6 |
H16 |
112.437 |
|
C2 |
C1 |
H3 |
107.078 |
|
C2 |
C7 |
H11 |
110.907 |
|
C2 |
C7 |
H17 |
110.580 |
|
C2 |
C7 |
H18 |
112.437 |
|
C2 |
C8 |
H12 |
110.907 |
|
C2 |
C8 |
H19 |
110.580 |
|
C2 |
C8 |
H20 |
112.437 |
|
H3 |
C1 |
C5 |
107.772 |
|
H3 |
C1 |
C6 |
107.772 |
|
H4 |
C2 |
C7 |
107.772 |
|
H4 |
C2 |
C8 |
107.772 |
|
H9 |
C5 |
H13 |
107.467 |
|
H9 |
C5 |
H14 |
107.827 |
|
H10 |
C6 |
H15 |
107.467 |
|
H10 |
C6 |
H16 |
107.827 |
|
H11 |
C7 |
H17 |
107.467 |
|
H11 |
C7 |
H18 |
107.827 |
|
H12 |
C8 |
H19 |
107.467 |
|
H12 |
C8 |
H20 |
107.827 |
|
H13 |
C5 |
H14 |
107.416 |
|
H15 |
C6 |
H16 |
107.416 |
|
H17 |
C7 |
H18 |
107.416 |
|
H19 |
C8 |
H20 |
107.416 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.