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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 (Pentane, 2-methyl-)
1A C1
1910171554
InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3 INChIKey=AFABGHUZZDYHJO-UHFFFAOYSA-N
B97D3/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.8377 |
-0.2167 |
0.1453 |
|
-2.8379 |
-0.2133 |
0.1477 |
| H2 |
3.6739 |
0.4071 |
-0.1880 |
|
-3.6736 |
0.4108 |
-0.1864 |
| H3 |
2.8938 |
-0.2956 |
1.2373 |
|
-2.8933 |
-0.2898 |
1.2398 |
| H4 |
2.9856 |
-1.2223 |
-0.2655 |
|
-2.9871 |
-1.2196 |
-0.2609 |
| C5 |
-1.4413 |
1.3775 |
0.1933 |
|
1.4429 |
1.3763 |
0.1895 |
| H6 |
-0.7330 |
2.1436 |
-0.1353 |
|
0.7353 |
2.1425 |
-0.1403 |
| H7 |
-2.4372 |
1.6763 |
-0.1515 |
|
2.4390 |
1.6732 |
-0.1566 |
| H8 |
-1.4540 |
1.3797 |
1.2907 |
|
1.4564 |
1.3808 |
1.2869 |
| C9 |
1.4921 |
0.3650 |
-0.2940 |
|
-1.4919 |
0.3660 |
-0.2938 |
| H10 |
1.3951 |
1.3844 |
0.0978 |
|
-1.3935 |
1.3861 |
0.0958 |
| H11 |
1.4695 |
0.4537 |
-1.3889 |
|
-1.4699 |
0.4524 |
-1.3889 |
| C12 |
0.3033 |
-0.4845 |
0.1635 |
|
-0.3037 |
-0.4838 |
0.1647 |
| H13 |
0.2866 |
-0.5237 |
1.2631 |
|
-0.2863 |
-0.5207 |
1.2644 |
| C14 |
-1.0726 |
-0.0141 |
-0.3361 |
|
1.0724 |
-0.0160 |
-0.3368 |
| H15 |
-1.0243 |
0.0432 |
-1.4340 |
|
1.0234 |
0.0390 |
-1.4348 |
| C16 |
-2.1556 |
-1.0341 |
0.0350 |
|
2.1545 |
-1.0364 |
0.0357 |
| H17 |
-1.9215 |
-2.0269 |
-0.3649 |
|
1.9190 |
-2.0298 |
-0.3619 |
| H18 |
-2.2431 |
-1.1251 |
1.1248 |
|
2.2426 |
-1.1253 |
1.1257 |
| H19 |
-3.1350 |
-0.7343 |
-0.3536 |
|
3.1340 |
-0.7385 |
-0.3541 |
| H20 |
0.4617 |
-1.5184 |
-0.1738 |
|
-0.4635 |
-1.5182 |
-0.1703 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
H11 |
C12 |
H13 |
C14 |
H15 |
C16 |
H17 |
H18 |
H19 |
H20 |
| C1 |
|
1.0952 |
1.0963 |
1.0963 |
4.5666 |
4.2895 |
5.6122 |
4.7202 |
1.5304 |
2.1557 |
2.1623 |
2.5486 |
2.8021 |
3.9451 |
4.1806 |
5.0610 |
5.1174 |
5.2535 |
6.0159 |
2.7280 |
| H2 |
1.0952 |
| 1.7702 |
1.7705 |
5.2203 |
4.7370 |
6.2416 |
5.4248 |
2.1848 |
2.4959 |
2.5107 |
3.5042 |
3.8008 |
4.7674 |
4.8742 |
6.0091 |
6.1044 |
6.2516 |
6.9059 |
3.7451 |
| H3 |
1.0963 |
1.7702 |
| 1.7679 |
4.7626 |
4.5812 |
5.8512 |
4.6598 |
2.1786 |
2.5233 |
3.0801 |
2.8106 |
2.6173 |
4.2764 |
4.7542 |
5.2428 |
5.3621 |
5.2047 |
6.2506 |
3.0662 |
| H4 |
1.0963 |
1.7705 |
1.7679 |
| 5.1543 |
5.0174 |
6.1499 |
5.3761 |
2.1796 |
3.0752 |
2.5238 |
2.8148 |
3.1795 |
4.2348 |
4.3642 |
5.1534 |
4.9736 |
5.4112 |
6.1407 |
2.5429 |
| C5 |
4.5666 |
5.2203 |
4.7626 |
5.1543 |
|
1.0939 |
1.0955 |
1.0975 |
3.1412 |
2.8380 |
3.4394 |
2.5517 |
2.7828 |
1.5339 |
2.1454 |
2.5201 |
3.4831 |
2.7881 |
2.7618 |
3.4845 |
| H6 |
4.2895 |
4.7370 |
4.5812 |
5.0174 |
1.0939 |
| 1.7672 |
1.7712 |
2.8530 |
2.2715 |
3.0461 |
2.8408 |
3.1796 |
2.1935 |
2.4866 |
3.4858 |
4.3427 |
3.8149 |
3.7550 |
3.8521 |
| H7 |
5.6122 |
6.2416 |
5.8512 |
6.1499 |
1.0955 |
1.7672 |
| 1.7705 |
4.1448 |
3.8515 |
4.2765 |
3.5040 |
3.7762 |
2.1803 |
2.5116 |
2.7313 |
3.7450 |
3.0845 |
2.5176 |
4.3139 |
| H8 |
4.7202 |
5.4248 |
4.6598 |
5.3761 |
1.0975 |
1.7712 |
1.7705 |
| 3.4958 |
3.0888 |
4.0725 |
2.7989 |
2.5794 |
2.1759 |
3.0652 |
2.8099 |
3.8164 |
2.6314 |
3.1620 |
3.7701 |
| C9 |
1.5304 |
2.1848 |
2.1786 |
2.1796 |
3.1412 |
2.8530 |
4.1448 |
3.4958 |
|
1.0964 |
1.0987 |
1.5310 |
2.1604 |
2.5929 |
2.7812 |
3.9206 |
4.1688 |
4.2644 |
4.7563 |
2.1501 |
| H10 |
2.1557 |
2.4959 |
2.5233 |
3.0752 |
2.8380 |
2.2715 |
3.8515 |
3.0888 |
1.0964 |
| 1.7556 |
2.1654 |
2.4955 |
2.8694 |
3.1621 |
4.2966 |
4.7803 |
4.5375 |
5.0214 |
3.0612 |
| H11 |
2.1623 |
2.5107 |
3.0801 |
2.5238 |
3.4394 |
3.0461 |
4.2765 |
4.0725 |
1.0987 |
1.7556 |
| 2.1564 |
3.0640 |
2.7910 |
2.5278 |
4.1692 |
4.3245 |
4.7534 |
4.8667 |
2.5261 |
| C12 |
2.5486 |
3.5042 |
2.8106 |
2.8148 |
2.5517 |
2.8408 |
3.5040 |
2.7989 |
1.5310 |
2.1654 |
2.1564 |
|
1.1004 |
1.5375 |
2.1431 |
2.5228 |
2.7583 |
2.7962 |
3.4859 |
1.0990 |
| H13 |
2.8021 |
3.8008 |
2.6173 |
3.1795 |
2.7828 |
3.1796 |
3.7762 |
2.5794 |
2.1604 |
2.4955 |
3.0640 |
1.1004 |
| 2.1597 |
3.0519 |
2.7808 |
3.1282 |
2.6039 |
3.7901 |
1.7563 |
| C14 |
3.9451 |
4.7674 |
4.2764 |
4.2348 |
1.5339 |
2.1935 |
2.1803 |
2.1759 |
2.5929 |
2.8694 |
2.7910 |
1.5375 |
2.1597 |
|
1.1005 |
1.5333 |
2.1847 |
2.1768 |
2.1846 |
2.1548 |
| H15 |
4.1806 |
4.8742 |
4.7542 |
4.3642 |
2.1454 |
2.4866 |
2.5116 |
3.0652 |
2.7812 |
3.1621 |
2.5278 |
2.1431 |
3.0519 |
1.1005 |
| 2.1444 |
2.4967 |
3.0656 |
2.4954 |
2.4969 |
| C16 |
5.0610 |
6.0091 |
5.2428 |
5.1534 |
2.5201 |
3.4858 |
2.7313 |
2.8099 |
3.9206 |
4.2966 |
4.1692 |
2.5228 |
2.7808 |
1.5333 |
2.1444 |
|
1.0956 |
1.0971 |
1.0955 |
2.6698 |
| H17 |
5.1174 |
6.1044 |
5.3621 |
4.9736 |
3.4831 |
4.3427 |
3.7450 |
3.8164 |
4.1688 |
4.7803 |
4.3245 |
2.7583 |
3.1282 |
2.1847 |
2.4967 |
1.0956 |
| 1.7708 |
1.7730 |
2.4443 |
| H18 |
5.2535 |
6.2516 |
5.2047 |
5.4112 |
2.7881 |
3.8149 |
3.0845 |
2.6314 |
4.2644 |
4.5375 |
4.7534 |
2.7962 |
2.6039 |
2.1768 |
3.0656 |
1.0971 |
1.7708 |
| 1.7703 |
3.0260 |
| H19 |
6.0159 |
6.9059 |
6.2506 |
6.1407 |
2.7618 |
3.7550 |
2.5176 |
3.1620 |
4.7563 |
5.0214 |
4.8667 |
3.4859 |
3.7901 |
2.1846 |
2.4954 |
1.0955 |
1.7730 |
1.7703 |
| 3.6855 |
| H20 |
2.7280 |
3.7451 |
3.0662 |
2.5429 |
3.4845 |
3.8521 |
4.3139 |
3.7701 |
2.1501 |
3.0612 |
2.5261 |
1.0990 |
1.7563 |
2.1548 |
2.4969 |
2.6698 |
2.4443 |
3.0260 |
3.6855 |
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Maximum atom distance is 6.9059Å
between atoms H2 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C9 |
C12 |
112.710 |
|
C5 |
C14 |
C12 |
112.364 |
|
C5 |
C14 |
C16 |
110.502 |
|
C9 |
C12 |
C14 |
115.344 |
|
C12 |
C14 |
C16 |
110.484 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C9 |
H10 |
109.183 |
|
C1 |
C9 |
H11 |
109.563 |
|
H2 |
C1 |
H3 |
107.762 |
|
H2 |
C1 |
H4 |
107.786 |
|
H2 |
C1 |
C9 |
111.559 |
|
H3 |
C1 |
H4 |
107.480 |
|
H3 |
C1 |
C9 |
110.995 |
|
H4 |
C1 |
C9 |
111.079 |
|
C5 |
C14 |
H15 |
107.919 |
|
H6 |
C5 |
H7 |
107.641 |
|
H6 |
C5 |
H8 |
107.854 |
|
H6 |
C5 |
C14 |
112.090 |
|
H7 |
C5 |
H8 |
107.675 |
|
H7 |
C5 |
C14 |
110.935 |
|
H8 |
C5 |
C14 |
110.472 |
|
C9 |
C12 |
H13 |
109.278 |
|
C9 |
C12 |
H20 |
108.562 |
|
H10 |
C9 |
H11 |
106.213 |
|
H10 |
C9 |
C12 |
109.899 |
|
H11 |
C9 |
C12 |
109.064 |
|
C12 |
C14 |
H15 |
107.505 |
|
H13 |
C12 |
C14 |
108.783 |
|
H13 |
C12 |
H20 |
105.979 |
|
C14 |
C12 |
H20 |
108.486 |
|
C14 |
C16 |
H17 |
111.321 |
|
C14 |
C16 |
H18 |
110.605 |
|
C14 |
C16 |
H19 |
111.321 |
|
H15 |
C14 |
C16 |
107.883 |
|
H17 |
C16 |
H18 |
107.723 |
|
H17 |
C16 |
H19 |
108.033 |
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H18 |
C16 |
H19 |
107.679 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.