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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/cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2318 |
0.7418 |
0.0000 |
|
0.0262 |
-0.2303 |
0.7418 |
| C2 |
0.2318 |
-0.7418 |
0.0000 |
|
-0.0262 |
0.2303 |
-0.7418 |
| H3 |
-1.3485 |
0.7321 |
0.0000 |
|
0.1523 |
-1.3399 |
0.7321 |
| H4 |
1.3485 |
-0.7321 |
0.0000 |
|
-0.1523 |
1.3399 |
-0.7321 |
| C5 |
0.2318 |
1.5002 |
1.2544 |
|
1.2202 |
0.3720 |
1.5002 |
| C6 |
0.2318 |
1.5002 |
-1.2544 |
|
-1.2725 |
0.0887 |
1.5002 |
| C7 |
-0.2318 |
-1.5002 |
1.2544 |
|
1.2725 |
-0.0887 |
-1.5002 |
| C8 |
-0.2318 |
-1.5002 |
-1.2544 |
|
-1.2202 |
-0.3720 |
-1.5002 |
| H9 |
1.3407 |
1.4921 |
1.3348 |
|
1.1749 |
1.4828 |
1.4921 |
| H10 |
1.3407 |
1.4921 |
-1.3348 |
|
-1.4776 |
1.1814 |
1.4921 |
| H11 |
-1.3407 |
-1.4921 |
1.3348 |
|
1.4776 |
-1.1814 |
-1.4921 |
| H12 |
-1.3407 |
-1.4921 |
-1.3348 |
|
-1.1749 |
-1.4828 |
-1.4921 |
| H13 |
-0.0881 |
2.5615 |
1.2126 |
|
1.2148 |
0.0493 |
2.5615 |
| H14 |
-0.1765 |
1.0692 |
2.1891 |
|
2.1950 |
0.0718 |
1.0692 |
| H15 |
-0.0881 |
2.5615 |
-1.2126 |
|
-1.1949 |
-0.2245 |
2.5615 |
| H16 |
-0.1765 |
1.0692 |
-2.1891 |
|
-2.1552 |
-0.4226 |
1.0692 |
| H17 |
0.0881 |
-2.5615 |
1.2126 |
|
1.1949 |
0.2245 |
-2.5615 |
| H18 |
0.1765 |
-1.0692 |
2.1891 |
|
2.1552 |
0.4226 |
-1.0692 |
| H19 |
0.0881 |
-2.5615 |
-1.2126 |
|
-1.2148 |
-0.0493 |
-2.5615 |
| H20 |
0.1765 |
-1.0692 |
-2.1891 |
|
-2.1950 |
-0.0718 |
-1.0692 |
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 |
|
1.5544 |
1.1168 |
2.1610 |
1.5374 |
1.5374 |
2.5690 |
2.5690 |
2.1948 |
2.1948 |
2.8287 |
2.8287 |
2.1914 |
2.2141 |
2.1914 |
2.2141 |
3.5333 |
2.8703 |
3.5333 |
2.8703 |
| C2 |
1.5544 |
| 2.1610 |
1.1168 |
2.5690 |
2.5690 |
1.5374 |
1.5374 |
2.8287 |
2.8287 |
2.1948 |
2.1948 |
3.5333 |
2.8703 |
3.5333 |
2.8703 |
2.1914 |
2.2141 |
2.1914 |
2.2141 |
| H3 |
1.1168 |
2.1610 |
| 3.0689 |
2.1589 |
2.1589 |
2.7935 |
2.7935 |
3.0970 |
3.0970 |
2.5940 |
2.5940 |
2.5309 |
2.5059 |
2.5309 |
2.5059 |
3.7924 |
3.2191 |
3.7924 |
3.2191 |
| H4 |
2.1610 |
1.1168 |
3.0689 |
| 2.7935 |
2.7935 |
2.1589 |
2.1589 |
2.5940 |
2.5940 |
3.0970 |
3.0970 |
3.7924 |
3.2191 |
3.7924 |
3.2191 |
2.5309 |
2.5059 |
2.5309 |
2.5059 |
| C5 |
1.5374 |
2.5690 |
2.1589 |
2.7935 |
| 2.5087 |
3.0360 |
3.9384 |
1.1118 |
2.8166 |
3.3813 |
4.2580 |
1.1092 |
1.1073 |
2.7046 |
3.4942 |
4.0644 |
2.7347 |
4.7543 |
4.2968 |
| C6 |
1.5374 |
2.5690 |
2.1589 |
2.7935 |
2.5087 |
| 3.9384 |
3.0360 |
2.8166 |
1.1118 |
4.2580 |
3.3813 |
2.7046 |
3.4942 |
1.1092 |
1.1073 |
4.7543 |
4.2968 |
4.0644 |
2.7347 |
| C7 |
2.5690 |
1.5374 |
2.7935 |
2.1589 |
3.0360 |
3.9384 |
| 2.5087 |
3.3813 |
4.2580 |
1.1118 |
2.8166 |
4.0644 |
2.7347 |
4.7543 |
4.2968 |
1.1092 |
1.1073 |
2.7046 |
3.4942 |
| C8 |
2.5690 |
1.5374 |
2.7935 |
2.1589 |
3.9384 |
3.0360 |
2.5087 |
| 4.2580 |
3.3813 |
2.8166 |
1.1118 |
4.7543 |
4.2968 |
4.0644 |
2.7347 |
2.7046 |
3.4942 |
1.1092 |
1.1073 |
| H9 |
2.1948 |
2.8287 |
3.0970 |
2.5940 |
1.1118 |
2.8166 |
3.3813 |
4.2580 |
| 2.6695 |
4.0119 |
4.8189 |
1.7889 |
1.7918 |
3.1104 |
3.8598 |
4.2444 |
2.9403 |
4.9487 |
4.5092 |
| H10 |
2.1948 |
2.8287 |
3.0970 |
2.5940 |
2.8166 |
1.1118 |
4.2580 |
3.3813 |
2.6695 |
| 4.8189 |
4.0119 |
3.1104 |
3.8598 |
1.7889 |
1.7918 |
4.9487 |
4.5092 |
4.2444 |
2.9403 |
| H11 |
2.8287 |
2.1948 |
2.5940 |
3.0970 |
3.3813 |
4.2580 |
1.1118 |
2.8166 |
4.0119 |
4.8189 |
| 2.6695 |
4.2444 |
2.9403 |
4.9487 |
4.5092 |
1.7889 |
1.7918 |
3.1104 |
3.8598 |
| H12 |
2.8287 |
2.1948 |
2.5940 |
3.0970 |
4.2580 |
3.3813 |
2.8166 |
1.1118 |
4.8189 |
4.0119 |
2.6695 |
| 4.9487 |
4.5092 |
4.2444 |
2.9403 |
3.1104 |
3.8598 |
1.7889 |
1.7918 |
| H13 |
2.1914 |
3.5333 |
2.5309 |
3.7924 |
1.1092 |
2.7046 |
4.0644 |
4.7543 |
1.7889 |
3.1104 |
4.2444 |
4.9487 |
| 1.7855 |
2.4253 |
3.7157 |
5.1259 |
3.7690 |
5.6707 |
4.9823 |
| H14 |
2.2141 |
2.8703 |
2.5059 |
3.2191 |
1.1073 |
3.4942 |
2.7347 |
4.2968 |
1.7918 |
3.8598 |
2.9403 |
4.5092 |
1.7855 |
| 3.7157 |
4.3782 |
3.7690 |
2.1674 |
4.9823 |
4.8853 |
| H15 |
2.1914 |
3.5333 |
2.5309 |
3.7924 |
2.7046 |
1.1092 |
4.7543 |
4.0644 |
3.1104 |
1.7889 |
4.9487 |
4.2444 |
2.4253 |
3.7157 |
| 1.7855 |
5.6707 |
4.9823 |
5.1259 |
3.7690 |
| H16 |
2.2141 |
2.8703 |
2.5059 |
3.2191 |
3.4942 |
1.1073 |
4.2968 |
2.7347 |
3.8598 |
1.7918 |
4.5092 |
2.9403 |
3.7157 |
4.3782 |
1.7855 |
| 4.9823 |
4.8853 |
3.7690 |
2.1674 |
| H17 |
3.5333 |
2.1914 |
3.7924 |
2.5309 |
4.0644 |
4.7543 |
1.1092 |
2.7046 |
4.2444 |
4.9487 |
1.7889 |
3.1104 |
5.1259 |
3.7690 |
5.6707 |
4.9823 |
| 1.7855 |
2.4253 |
3.7157 |
| H18 |
2.8703 |
2.2141 |
3.2191 |
2.5059 |
2.7347 |
4.2968 |
1.1073 |
3.4942 |
2.9403 |
4.5092 |
1.7918 |
3.8598 |
3.7690 |
2.1674 |
4.9823 |
4.8853 |
1.7855 |
| 3.7157 |
4.3782 |
| H19 |
3.5333 |
2.1914 |
3.7924 |
2.5309 |
4.7543 |
4.0644 |
2.7046 |
1.1092 |
4.9487 |
4.2444 |
3.1104 |
1.7889 |
5.6707 |
4.9823 |
5.1259 |
3.7690 |
2.4253 |
3.7157 |
| 1.7855 |
| H20 |
2.8703 |
2.2141 |
3.2191 |
2.5059 |
4.2968 |
2.7347 |
3.4942 |
1.1073 |
4.5092 |
2.9403 |
3.8598 |
1.7918 |
4.9823 |
4.8853 |
3.7690 |
2.1674 |
3.7157 |
4.3782 |
1.7855 |
|
Maximum atom distance is 5.6707Å
between atoms H13 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C7 |
112.389 |
|
C1 |
C2 |
C8 |
112.389 |
|
C2 |
C1 |
C5 |
112.389 |
|
C2 |
C1 |
C6 |
112.389 |
|
C5 |
C1 |
C6 |
109.355 |
|
C7 |
C2 |
C8 |
109.355 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
106.855 |
|
C1 |
C5 |
H9 |
110.866 |
|
C1 |
C5 |
H13 |
110.751 |
|
C1 |
C5 |
H14 |
112.677 |
|
C1 |
C6 |
H10 |
110.866 |
|
C1 |
C6 |
H15 |
110.751 |
|
C1 |
C6 |
H16 |
112.677 |
|
C2 |
C1 |
H3 |
106.855 |
|
C2 |
C7 |
H11 |
110.866 |
|
C2 |
C7 |
H17 |
110.751 |
|
C2 |
C7 |
H18 |
112.677 |
|
C2 |
C8 |
H12 |
110.866 |
|
C2 |
C8 |
H19 |
110.751 |
|
C2 |
C8 |
H20 |
112.677 |
|
H3 |
C1 |
C5 |
107.809 |
|
H3 |
C1 |
C6 |
107.809 |
|
H4 |
C2 |
C7 |
107.809 |
|
H4 |
C2 |
C8 |
107.809 |
|
H9 |
C5 |
H13 |
107.300 |
|
H9 |
C5 |
H14 |
107.693 |
|
H10 |
C6 |
H15 |
107.300 |
|
H10 |
C6 |
H16 |
107.693 |
|
H11 |
C7 |
H17 |
107.300 |
|
H11 |
C7 |
H18 |
107.693 |
|
H12 |
C8 |
H19 |
107.300 |
|
H12 |
C8 |
H20 |
107.693 |
|
H13 |
C5 |
H14 |
107.322 |
|
H15 |
C6 |
H16 |
107.322 |
|
H17 |
C7 |
H18 |
107.322 |
|
H19 |
C8 |
H20 |
107.322 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.