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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
B1B95/6-31G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2321 |
0.7352 |
0.0000 |
|
0.0280 |
-0.2304 |
0.7352 |
| C2 |
0.2321 |
-0.7352 |
0.0000 |
|
-0.0280 |
0.2304 |
-0.7352 |
| H3 |
-1.3321 |
0.7258 |
0.0000 |
|
0.1604 |
-1.3224 |
0.7258 |
| H4 |
1.3321 |
-0.7258 |
0.0000 |
|
-0.1604 |
1.3224 |
-0.7258 |
| C5 |
0.2321 |
1.4861 |
1.2473 |
|
1.2103 |
0.3806 |
1.4861 |
| C6 |
0.2321 |
1.4861 |
-1.2473 |
|
-1.2662 |
0.0802 |
1.4861 |
| C7 |
-0.2321 |
-1.4861 |
1.2473 |
|
1.2662 |
-0.0802 |
-1.4861 |
| C8 |
-0.2321 |
-1.4861 |
-1.2473 |
|
-1.2103 |
-0.3806 |
-1.4861 |
| H9 |
1.3233 |
1.4508 |
1.3378 |
|
1.1687 |
1.4748 |
1.4508 |
| H10 |
1.3233 |
1.4508 |
-1.3378 |
|
-1.4875 |
1.1525 |
1.4508 |
| H11 |
-1.3233 |
-1.4508 |
1.3378 |
|
1.4875 |
-1.1525 |
-1.4508 |
| H12 |
-1.3233 |
-1.4508 |
-1.3378 |
|
-1.1687 |
-1.4748 |
-1.4508 |
| H13 |
-0.0588 |
2.5387 |
1.1956 |
|
1.1939 |
0.0857 |
2.5387 |
| H14 |
-0.1933 |
1.0751 |
2.1646 |
|
2.1721 |
0.0688 |
1.0751 |
| H15 |
-0.0588 |
2.5387 |
-1.1956 |
|
-1.1798 |
-0.2023 |
2.5387 |
| H16 |
-0.1933 |
1.0751 |
-2.1646 |
|
-2.1255 |
-0.4526 |
1.0751 |
| H17 |
0.0588 |
-2.5387 |
1.1956 |
|
1.1798 |
0.2023 |
-2.5387 |
| H18 |
0.1933 |
-1.0751 |
2.1646 |
|
2.1255 |
0.4526 |
-1.0751 |
| H19 |
0.0588 |
-2.5387 |
-1.1956 |
|
-1.1939 |
-0.0857 |
-2.5387 |
| H20 |
0.1933 |
-1.0751 |
-2.1646 |
|
-2.1721 |
-0.0688 |
-1.0751 |
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 |
|
1.5420 |
1.1000 |
2.1404 |
1.5281 |
1.5281 |
2.5475 |
2.5475 |
2.1728 |
2.1728 |
2.7855 |
2.7855 |
2.1707 |
2.1914 |
2.1707 |
2.1914 |
3.4975 |
2.8537 |
3.4975 |
2.8537 |
| C2 |
1.5420 |
| 2.1404 |
1.1000 |
2.5475 |
2.5475 |
1.5281 |
1.5281 |
2.7855 |
2.7855 |
2.1728 |
2.1728 |
3.4975 |
2.8537 |
3.4975 |
2.8537 |
2.1707 |
2.1914 |
2.1707 |
2.1914 |
| H3 |
1.1000 |
2.1404 |
| 3.0340 |
2.1402 |
2.1402 |
2.7673 |
2.7673 |
3.0605 |
3.0605 |
2.5549 |
2.5549 |
2.5174 |
2.4707 |
2.5174 |
2.4707 |
3.7444 |
3.2024 |
3.7444 |
3.2024 |
| H4 |
2.1404 |
1.1000 |
3.0340 |
| 2.7673 |
2.7673 |
2.1402 |
2.1402 |
2.5549 |
2.5549 |
3.0605 |
3.0605 |
3.7444 |
3.2024 |
3.7444 |
3.2024 |
2.5174 |
2.4707 |
2.5174 |
2.4707 |
| C5 |
1.5281 |
2.5475 |
2.1402 |
2.7673 |
| 2.4947 |
3.0081 |
3.9080 |
1.0955 |
2.8062 |
3.3245 |
4.2104 |
1.0933 |
1.0914 |
2.6759 |
3.4628 |
4.0288 |
2.7207 |
4.7113 |
4.2664 |
| C6 |
1.5281 |
2.5475 |
2.1402 |
2.7673 |
2.4947 |
| 3.9080 |
3.0081 |
2.8062 |
1.0955 |
4.2104 |
3.3245 |
2.6759 |
3.4628 |
1.0933 |
1.0914 |
4.7113 |
4.2664 |
4.0288 |
2.7207 |
| C7 |
2.5475 |
1.5281 |
2.7673 |
2.1402 |
3.0081 |
3.9080 |
| 2.4947 |
3.3245 |
4.2104 |
1.0955 |
2.8062 |
4.0288 |
2.7207 |
4.7113 |
4.2664 |
1.0933 |
1.0914 |
2.6759 |
3.4628 |
| C8 |
2.5475 |
1.5281 |
2.7673 |
2.1402 |
3.9080 |
3.0081 |
2.4947 |
| 4.2104 |
3.3245 |
2.8062 |
1.0955 |
4.7113 |
4.2664 |
4.0288 |
2.7207 |
2.6759 |
3.4628 |
1.0933 |
1.0914 |
| H9 |
2.1728 |
2.7855 |
3.0605 |
2.5549 |
1.0955 |
2.8062 |
3.3245 |
4.2104 |
| 2.6757 |
3.9273 |
4.7521 |
1.7646 |
1.7676 |
3.0841 |
3.8351 |
4.1875 |
2.8880 |
4.8921 |
4.4636 |
| H10 |
2.1728 |
2.7855 |
3.0605 |
2.5549 |
2.8062 |
1.0955 |
4.2104 |
3.3245 |
2.6757 |
| 4.7521 |
3.9273 |
3.0841 |
3.8351 |
1.7646 |
1.7676 |
4.8921 |
4.4636 |
4.1875 |
2.8880 |
| H11 |
2.7855 |
2.1728 |
2.5549 |
3.0605 |
3.3245 |
4.2104 |
1.0955 |
2.8062 |
3.9273 |
4.7521 |
| 2.6757 |
4.1875 |
2.8880 |
4.8921 |
4.4636 |
1.7646 |
1.7676 |
3.0841 |
3.8351 |
| H12 |
2.7855 |
2.1728 |
2.5549 |
3.0605 |
4.2104 |
3.3245 |
2.8062 |
1.0955 |
4.7521 |
3.9273 |
2.6757 |
| 4.8921 |
4.4636 |
4.1875 |
2.8880 |
3.0841 |
3.8351 |
1.7646 |
1.7676 |
| H13 |
2.1707 |
3.4975 |
2.5174 |
3.7444 |
1.0933 |
2.6759 |
4.0288 |
4.7113 |
1.7646 |
3.0841 |
4.1875 |
4.8921 |
| 1.7604 |
2.3911 |
3.6675 |
5.0787 |
3.7499 |
5.6135 |
4.9410 |
| H14 |
2.1914 |
2.8537 |
2.4707 |
3.2024 |
1.0914 |
3.4628 |
2.7207 |
4.2664 |
1.7676 |
3.8351 |
2.8880 |
4.4636 |
1.7604 |
| 3.6675 |
4.3291 |
3.7499 |
2.1847 |
4.9410 |
4.8491 |
| H15 |
2.1707 |
3.4975 |
2.5174 |
3.7444 |
2.6759 |
1.0933 |
4.7113 |
4.0288 |
3.0841 |
1.7646 |
4.8921 |
4.1875 |
2.3911 |
3.6675 |
| 1.7604 |
5.6135 |
4.9410 |
5.0787 |
3.7499 |
| H16 |
2.1914 |
2.8537 |
2.4707 |
3.2024 |
3.4628 |
1.0914 |
4.2664 |
2.7207 |
3.8351 |
1.7676 |
4.4636 |
2.8880 |
3.6675 |
4.3291 |
1.7604 |
| 4.9410 |
4.8491 |
3.7499 |
2.1847 |
| H17 |
3.4975 |
2.1707 |
3.7444 |
2.5174 |
4.0288 |
4.7113 |
1.0933 |
2.6759 |
4.1875 |
4.8921 |
1.7646 |
3.0841 |
5.0787 |
3.7499 |
5.6135 |
4.9410 |
| 1.7604 |
2.3911 |
3.6675 |
| H18 |
2.8537 |
2.1914 |
3.2024 |
2.4707 |
2.7207 |
4.2664 |
1.0914 |
3.4628 |
2.8880 |
4.4636 |
1.7676 |
3.8351 |
3.7499 |
2.1847 |
4.9410 |
4.8491 |
1.7604 |
| 3.6675 |
4.3291 |
| H19 |
3.4975 |
2.1707 |
3.7444 |
2.5174 |
4.7113 |
4.0288 |
2.6759 |
1.0933 |
4.8921 |
4.1875 |
3.0841 |
1.7646 |
5.6135 |
4.9410 |
5.0787 |
3.7499 |
2.3911 |
3.6675 |
| 1.7604 |
| H20 |
2.8537 |
2.1914 |
3.2024 |
2.4707 |
4.2664 |
2.7207 |
3.4628 |
1.0914 |
4.4636 |
2.8880 |
3.8351 |
1.7676 |
4.9410 |
4.8491 |
3.7499 |
2.1847 |
3.6675 |
4.3291 |
1.7604 |
|
Maximum atom distance is 5.6135Å
between atoms H13 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C7 |
112.155 |
|
C1 |
C2 |
C8 |
112.155 |
|
C2 |
C1 |
C5 |
112.155 |
|
C2 |
C1 |
C6 |
112.155 |
|
C5 |
C1 |
C6 |
109.426 |
|
C7 |
C2 |
C8 |
109.426 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
107.028 |
|
C1 |
C5 |
H9 |
110.745 |
|
C1 |
C5 |
H13 |
110.708 |
|
C1 |
C5 |
H14 |
112.494 |
|
C1 |
C6 |
H10 |
110.745 |
|
C1 |
C6 |
H15 |
110.708 |
|
C1 |
C6 |
H16 |
112.494 |
|
C2 |
C1 |
H3 |
107.028 |
|
C2 |
C7 |
H11 |
110.745 |
|
C2 |
C7 |
H17 |
110.708 |
|
C2 |
C7 |
H18 |
112.494 |
|
C2 |
C8 |
H12 |
110.745 |
|
C2 |
C8 |
H19 |
110.708 |
|
C2 |
C8 |
H20 |
112.494 |
|
H3 |
C1 |
C5 |
107.938 |
|
H3 |
C1 |
C6 |
107.938 |
|
H4 |
C2 |
C7 |
107.938 |
|
H4 |
C2 |
C8 |
107.938 |
|
H9 |
C5 |
H13 |
107.452 |
|
H9 |
C5 |
H14 |
107.858 |
|
H10 |
C6 |
H15 |
107.452 |
|
H10 |
C6 |
H16 |
107.858 |
|
H11 |
C7 |
H17 |
107.452 |
|
H11 |
C7 |
H18 |
107.858 |
|
H12 |
C8 |
H19 |
107.452 |
|
H12 |
C8 |
H20 |
107.858 |
|
H13 |
C5 |
H14 |
107.375 |
|
H15 |
C6 |
H16 |
107.375 |
|
H17 |
C7 |
H18 |
107.375 |
|
H19 |
C8 |
H20 |
107.375 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.