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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
MP2/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2306 |
0.7488 |
0.0000 |
|
-0.0941 |
0.2106 |
0.7488 |
| C2 |
0.2306 |
-0.7488 |
0.0000 |
|
0.0941 |
-0.2106 |
-0.7488 |
| H3 |
-1.3315 |
0.7469 |
0.0000 |
|
-0.5430 |
1.2157 |
0.7469 |
| H4 |
1.3315 |
-0.7469 |
0.0000 |
|
0.5430 |
-1.2157 |
-0.7469 |
| C5 |
0.2306 |
1.5476 |
1.2252 |
|
1.2128 |
0.2891 |
1.5476 |
| C6 |
0.2306 |
1.5476 |
-1.2252 |
|
-1.0247 |
-0.7103 |
1.5476 |
| C7 |
-0.2306 |
-1.5476 |
1.2252 |
|
1.0247 |
0.7103 |
-1.5476 |
| C8 |
-0.2306 |
-1.5476 |
-1.2252 |
|
-1.2128 |
-0.2891 |
-1.5476 |
| H9 |
1.3201 |
1.6655 |
1.2108 |
|
1.6439 |
-0.7115 |
1.6655 |
| H10 |
1.3201 |
1.6655 |
-1.2108 |
|
-0.5671 |
-1.6991 |
1.6655 |
| H11 |
-1.3201 |
-1.6655 |
1.2108 |
|
0.5671 |
1.6991 |
-1.6655 |
| H12 |
-1.3201 |
-1.6655 |
-1.2108 |
|
-1.6439 |
0.7115 |
-1.6655 |
| H13 |
-0.2072 |
2.5511 |
1.2150 |
|
1.0249 |
0.6847 |
2.5511 |
| H14 |
-0.0415 |
1.0960 |
2.1771 |
|
1.9709 |
0.9258 |
1.0960 |
| H15 |
-0.2072 |
2.5511 |
-1.2150 |
|
-1.1939 |
-0.3064 |
2.5511 |
| H16 |
-0.0415 |
1.0960 |
-2.1771 |
|
-2.0048 |
-0.8500 |
1.0960 |
| H17 |
0.2072 |
-2.5511 |
1.2150 |
|
1.1939 |
0.3064 |
-2.5511 |
| H18 |
0.0415 |
-1.0960 |
2.1771 |
|
2.0048 |
0.8500 |
-1.0960 |
| H19 |
0.2072 |
-2.5511 |
-1.2150 |
|
-1.0249 |
-0.6847 |
-2.5511 |
| H20 |
0.0415 |
-1.0960 |
-2.1771 |
|
-1.9709 |
-0.9258 |
-1.0960 |
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 |
|
1.5669 |
1.1009 |
2.1627 |
1.5337 |
1.5337 |
2.6028 |
2.6028 |
2.1705 |
2.1705 |
2.9123 |
2.9123 |
2.1738 |
2.2128 |
2.1738 |
2.2128 |
3.5436 |
2.8666 |
3.5436 |
2.8666 |
| C2 |
1.5669 |
| 2.1627 |
1.1009 |
2.6028 |
2.6028 |
1.5337 |
1.5337 |
2.9123 |
2.9123 |
2.1705 |
2.1705 |
3.5436 |
2.8666 |
3.5436 |
2.8666 |
2.1738 |
2.2128 |
2.1738 |
2.2128 |
| H3 |
1.1009 |
2.1627 |
| 3.0533 |
2.1407 |
2.1407 |
2.8245 |
2.8245 |
3.0562 |
3.0562 |
2.6992 |
2.6992 |
2.4486 |
2.5546 |
2.4486 |
2.5546 |
3.8367 |
3.1656 |
3.8367 |
3.1656 |
| H4 |
2.1627 |
1.1009 |
3.0533 |
| 2.8245 |
2.8245 |
2.1407 |
2.1407 |
2.6992 |
2.6992 |
3.0562 |
3.0562 |
3.8367 |
3.1656 |
3.8367 |
3.1656 |
2.4486 |
2.5546 |
2.4486 |
2.5546 |
| C5 |
1.5337 |
2.6028 |
2.1407 |
2.8245 |
| 2.4505 |
3.1294 |
3.9746 |
1.0959 |
2.6711 |
3.5678 |
4.3201 |
1.0949 |
1.0882 |
2.6746 |
3.4430 |
4.0988 |
2.8161 |
4.7702 |
4.3128 |
| C6 |
1.5337 |
2.6028 |
2.1407 |
2.8245 |
2.4505 |
| 3.9746 |
3.1294 |
2.6711 |
1.0959 |
4.3201 |
3.5678 |
2.6746 |
3.4430 |
1.0949 |
1.0882 |
4.7702 |
4.3128 |
4.0988 |
2.8161 |
| C7 |
2.6028 |
1.5337 |
2.8245 |
2.1407 |
3.1294 |
3.9746 |
| 2.4505 |
3.5678 |
4.3201 |
1.0959 |
2.6711 |
4.0988 |
2.8161 |
4.7702 |
4.3128 |
1.0949 |
1.0882 |
2.6746 |
3.4430 |
| C8 |
2.6028 |
1.5337 |
2.8245 |
2.1407 |
3.9746 |
3.1294 |
2.4505 |
| 4.3201 |
3.5678 |
2.6711 |
1.0959 |
4.7702 |
4.3128 |
4.0988 |
2.8161 |
2.6746 |
3.4430 |
1.0949 |
1.0882 |
| H9 |
2.1705 |
2.9123 |
3.0562 |
2.6992 |
1.0959 |
2.6711 |
3.5678 |
4.3201 |
| 2.4216 |
4.2504 |
4.8919 |
1.7654 |
1.7641 |
3.0002 |
3.6954 |
4.3610 |
3.1929 |
4.9903 |
4.5540 |
| H10 |
2.1705 |
2.9123 |
3.0562 |
2.6992 |
2.6711 |
1.0959 |
4.3201 |
3.5678 |
2.4216 |
| 4.8919 |
4.2504 |
3.0002 |
3.6954 |
1.7654 |
1.7641 |
4.9903 |
4.5540 |
4.3610 |
3.1929 |
| H11 |
2.9123 |
2.1705 |
2.6992 |
3.0562 |
3.5678 |
4.3201 |
1.0959 |
2.6711 |
4.2504 |
4.8919 |
| 2.4216 |
4.3610 |
3.1929 |
4.9903 |
4.5540 |
1.7654 |
1.7641 |
3.0002 |
3.6954 |
| H12 |
2.9123 |
2.1705 |
2.6992 |
3.0562 |
4.3201 |
3.5678 |
2.6711 |
1.0959 |
4.8919 |
4.2504 |
2.4216 |
| 4.9903 |
4.5540 |
4.3610 |
3.1929 |
3.0002 |
3.6954 |
1.7654 |
1.7641 |
| H13 |
2.1738 |
3.5436 |
2.4486 |
3.8367 |
1.0949 |
2.6746 |
4.0988 |
4.7702 |
1.7654 |
3.0002 |
4.3610 |
4.9903 |
| 1.7523 |
2.4300 |
3.6948 |
5.1190 |
3.7801 |
5.6665 |
4.9870 |
| H14 |
2.2128 |
2.8666 |
2.5546 |
3.1656 |
1.0882 |
3.4430 |
2.8161 |
4.3128 |
1.7641 |
3.6954 |
3.1929 |
4.5540 |
1.7523 |
| 3.6948 |
4.3543 |
3.7801 |
2.1936 |
4.9870 |
4.8756 |
| H15 |
2.1738 |
3.5436 |
2.4486 |
3.8367 |
2.6746 |
1.0949 |
4.7702 |
4.0988 |
3.0002 |
1.7654 |
4.9903 |
4.3610 |
2.4300 |
3.6948 |
| 1.7523 |
5.6665 |
4.9870 |
5.1190 |
3.7801 |
| H16 |
2.2128 |
2.8666 |
2.5546 |
3.1656 |
3.4430 |
1.0882 |
4.3128 |
2.8161 |
3.6954 |
1.7641 |
4.5540 |
3.1929 |
3.6948 |
4.3543 |
1.7523 |
| 4.9870 |
4.8756 |
3.7801 |
2.1936 |
| H17 |
3.5436 |
2.1738 |
3.8367 |
2.4486 |
4.0988 |
4.7702 |
1.0949 |
2.6746 |
4.3610 |
4.9903 |
1.7654 |
3.0002 |
5.1190 |
3.7801 |
5.6665 |
4.9870 |
| 1.7523 |
2.4300 |
3.6948 |
| H18 |
2.8666 |
2.2128 |
3.1656 |
2.5546 |
2.8161 |
4.3128 |
1.0882 |
3.4430 |
3.1929 |
4.5540 |
1.7641 |
3.6954 |
3.7801 |
2.1936 |
4.9870 |
4.8756 |
1.7523 |
| 3.6948 |
4.3543 |
| H19 |
3.5436 |
2.1738 |
3.8367 |
2.4486 |
4.7702 |
4.0988 |
2.6746 |
1.0949 |
4.9903 |
4.3610 |
3.0002 |
1.7654 |
5.6665 |
4.9870 |
5.1190 |
3.7801 |
2.4300 |
3.6948 |
| 1.7523 |
| H20 |
2.8666 |
2.2128 |
3.1656 |
2.5546 |
4.3128 |
2.8161 |
3.4430 |
1.0882 |
4.5540 |
3.1929 |
3.6954 |
1.7641 |
4.9870 |
4.8756 |
3.7801 |
2.1936 |
3.6948 |
4.3543 |
1.7523 |
|
Maximum atom distance is 5.6665Å
between atoms H13 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C7 |
114.157 |
|
C1 |
C2 |
C8 |
114.157 |
|
C2 |
C1 |
C5 |
114.157 |
|
C2 |
C1 |
C6 |
114.157 |
|
C5 |
C1 |
C6 |
106.050 |
|
C7 |
C2 |
C8 |
106.050 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
107.022 |
|
C1 |
C5 |
H9 |
110.152 |
|
C1 |
C5 |
H13 |
110.466 |
|
C1 |
C5 |
H14 |
114.047 |
|
C1 |
C6 |
H10 |
110.152 |
|
C1 |
C6 |
H15 |
110.466 |
|
C1 |
C6 |
H16 |
114.047 |
|
C2 |
C1 |
H3 |
107.022 |
|
C2 |
C7 |
H11 |
110.152 |
|
C2 |
C7 |
H17 |
110.466 |
|
C2 |
C7 |
H18 |
114.047 |
|
C2 |
C8 |
H12 |
110.152 |
|
C2 |
C8 |
H19 |
110.466 |
|
C2 |
C8 |
H20 |
114.047 |
|
H3 |
C1 |
C5 |
107.557 |
|
H3 |
C1 |
C6 |
107.557 |
|
H4 |
C2 |
C7 |
107.557 |
|
H4 |
C2 |
C8 |
107.557 |
|
H9 |
C5 |
H13 |
107.382 |
|
H9 |
C5 |
H14 |
107.748 |
|
H10 |
C6 |
H15 |
107.382 |
|
H10 |
C6 |
H16 |
107.748 |
|
H11 |
C7 |
H17 |
107.382 |
|
H11 |
C7 |
H18 |
107.748 |
|
H12 |
C8 |
H19 |
107.382 |
|
H12 |
C8 |
H20 |
107.748 |
|
H13 |
C5 |
H14 |
106.770 |
|
H15 |
C6 |
H16 |
106.770 |
|
H17 |
C7 |
H18 |
106.770 |
|
H19 |
C8 |
H20 |
106.770 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.