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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
B3LYP/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.8431 |
-0.2118 |
0.1504 |
|
-2.8433 |
-0.2085 |
0.1525 |
| H2 |
3.6783 |
0.4037 |
-0.1984 |
|
-3.6780 |
0.4073 |
-0.1972 |
| H3 |
2.9017 |
-0.2631 |
1.2435 |
|
-2.9013 |
-0.2574 |
1.2457 |
| H4 |
2.9940 |
-1.2268 |
-0.2343 |
|
-2.9955 |
-1.2241 |
-0.2301 |
| C5 |
-1.4515 |
1.3782 |
0.1955 |
|
1.4531 |
1.3771 |
0.1918 |
| H6 |
-0.7403 |
2.1473 |
-0.1191 |
|
0.7425 |
2.1463 |
-0.1240 |
| H7 |
-2.4413 |
1.6782 |
-0.1647 |
|
2.4430 |
1.6753 |
-0.1696 |
| H8 |
-1.4841 |
1.3819 |
1.2921 |
|
1.4864 |
1.3830 |
1.2884 |
| C9 |
1.4968 |
0.3590 |
-0.3052 |
|
-1.4966 |
0.3599 |
-0.3051 |
| H10 |
1.4003 |
1.3877 |
0.0618 |
|
-1.3988 |
1.3893 |
0.0597 |
| H11 |
1.4796 |
0.4241 |
-1.4016 |
|
-1.4800 |
0.4228 |
-1.4016 |
| C12 |
0.3048 |
-0.4812 |
0.1683 |
|
-0.3052 |
-0.4805 |
0.1695 |
| H13 |
0.2940 |
-0.5098 |
1.2681 |
|
-0.2938 |
-0.5068 |
1.2693 |
| C14 |
-1.0734 |
-0.0130 |
-0.3335 |
|
1.0732 |
-0.0148 |
-0.3341 |
| H15 |
-1.0245 |
0.0457 |
-1.4311 |
|
1.0237 |
0.0416 |
-1.4318 |
| C16 |
-2.1554 |
-1.0383 |
0.0324 |
|
2.1543 |
-1.0406 |
0.0333 |
| H17 |
-1.9212 |
-2.0285 |
-0.3728 |
|
1.9188 |
-2.0313 |
-0.3696 |
| H18 |
-2.2472 |
-1.1386 |
1.1208 |
|
2.2466 |
-1.1387 |
1.1219 |
| H19 |
-3.1351 |
-0.7396 |
-0.3553 |
|
3.1341 |
-0.7437 |
-0.3555 |
| H20 |
0.4594 |
-1.5195 |
-0.1564 |
|
-0.4611 |
-1.5194 |
-0.1530 |
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 |
|
1.0946 |
1.0959 |
1.0959 |
4.5798 |
4.2987 |
5.6211 |
4.7507 |
1.5317 |
2.1560 |
2.1615 |
2.5526 |
2.7993 |
3.9513 |
4.1864 |
5.0678 |
5.1257 |
5.2642 |
6.0228 |
2.7361 |
| H2 |
1.0946 |
| 1.7684 |
1.7687 |
5.2365 |
4.7508 |
6.2510 |
5.4617 |
2.1846 |
2.4951 |
2.5064 |
3.5069 |
3.7999 |
4.7719 |
4.8748 |
6.0137 |
6.1075 |
6.2635 |
6.9105 |
3.7500 |
| H3 |
1.0959 |
1.7684 |
| 1.7667 |
4.7690 |
4.5750 |
5.8566 |
4.6845 |
2.1815 |
2.5251 |
3.0807 |
2.8191 |
2.6195 |
4.2838 |
4.7606 |
5.2575 |
5.3842 |
5.2242 |
6.2631 |
3.0827 |
| H4 |
1.0959 |
1.7687 |
1.7667 |
| 5.1705 |
5.0342 |
6.1634 |
5.4027 |
2.1821 |
3.0763 |
2.5261 |
2.8196 |
3.1720 |
4.2459 |
4.3818 |
5.1598 |
4.9821 |
5.4143 |
6.1497 |
2.5527 |
| C5 |
4.5798 |
5.2365 |
4.7690 |
5.1705 |
|
1.0938 |
1.0952 |
1.0971 |
3.1595 |
2.8550 |
3.4717 |
2.5579 |
2.7860 |
1.5357 |
2.1457 |
2.5222 |
3.4856 |
2.7971 |
2.7610 |
3.4889 |
| H6 |
4.2987 |
4.7508 |
4.5750 |
5.0342 |
1.0938 |
| 1.7651 |
1.7694 |
2.8701 |
2.2785 |
3.0890 |
2.8432 |
3.1708 |
2.1963 |
2.4938 |
3.4891 |
4.3470 |
3.8217 |
3.7584 |
3.8583 |
| H7 |
5.6211 |
6.2510 |
5.8566 |
6.1634 |
1.0952 |
1.7651 |
| 1.7682 |
4.1556 |
3.8592 |
4.2984 |
3.5093 |
3.7845 |
2.1817 |
2.5053 |
2.7387 |
3.7488 |
3.1024 |
2.5227 |
4.3174 |
| H8 |
4.7507 |
5.4617 |
4.6845 |
5.4027 |
1.0971 |
1.7694 |
1.7682 |
| 3.5332 |
3.1359 |
4.1179 |
2.8168 |
2.5963 |
2.1810 |
3.0680 |
2.8098 |
3.8202 |
2.6390 |
3.1529 |
3.7807 |
| C9 |
1.5317 |
2.1846 |
2.1815 |
2.1821 |
3.1595 |
2.8701 |
4.1556 |
3.5332 |
|
1.0965 |
1.0985 |
1.5333 |
2.1625 |
2.5971 |
2.7790 |
3.9249 |
4.1698 |
4.2771 |
4.7607 |
2.1511 |
| H10 |
2.1560 |
2.4951 |
2.5251 |
3.0763 |
2.8550 |
2.2785 |
3.8592 |
3.1359 |
1.0965 |
| 1.7539 |
2.1689 |
2.5059 |
2.8701 |
3.1479 |
4.3046 |
4.7845 |
4.5615 |
5.0269 |
3.0635 |
| H11 |
2.1615 |
2.5064 |
3.0807 |
2.5261 |
3.4717 |
3.0890 |
4.2984 |
4.1179 |
1.0985 |
1.7539 |
| 2.1597 |
3.0667 |
2.8017 |
2.5327 |
4.1723 |
4.3173 |
4.7637 |
4.8729 |
2.5237 |
| C12 |
2.5526 |
3.5069 |
2.8191 |
2.8196 |
2.5579 |
2.8432 |
3.5093 |
2.8168 |
1.5333 |
2.1689 |
2.1597 |
|
1.1002 |
1.5396 |
2.1454 |
2.5262 |
2.7644 |
2.8022 |
3.4891 |
1.0989 |
| H13 |
2.7993 |
3.7999 |
2.6195 |
3.1720 |
2.7860 |
3.1708 |
3.7845 |
2.5963 |
2.1625 |
2.5059 |
3.0667 |
1.1002 |
| 2.1637 |
3.0549 |
2.7939 |
3.1474 |
2.6219 |
3.8009 |
1.7539 |
| C14 |
3.9513 |
4.7719 |
4.2838 |
4.2459 |
1.5357 |
2.1963 |
2.1817 |
2.1810 |
2.5971 |
2.8701 |
2.8017 |
1.5396 |
2.1637 |
|
1.1002 |
1.5349 |
2.1869 |
2.1817 |
2.1861 |
2.1565 |
| H15 |
4.1864 |
4.8748 |
4.7606 |
4.3818 |
2.1457 |
2.4938 |
2.5053 |
3.0680 |
2.7790 |
3.1479 |
2.5327 |
2.1454 |
3.0549 |
1.1002 |
| 2.1438 |
2.4953 |
3.0675 |
2.4958 |
2.5053 |
| C16 |
5.0678 |
6.0137 |
5.2575 |
5.1598 |
2.5222 |
3.4891 |
2.7387 |
2.8098 |
3.9249 |
4.3046 |
4.1723 |
2.5262 |
2.7939 |
1.5349 |
2.1438 |
|
1.0952 |
1.0968 |
1.0952 |
2.6654 |
| H17 |
5.1257 |
6.1075 |
5.3842 |
4.9821 |
3.4856 |
4.3470 |
3.7488 |
3.8202 |
4.1698 |
4.7845 |
4.3173 |
2.7644 |
3.1474 |
2.1869 |
2.4953 |
1.0952 |
| 1.7689 |
1.7706 |
2.4440 |
| H18 |
5.2642 |
6.2635 |
5.2242 |
5.4143 |
2.7971 |
3.8217 |
3.1024 |
2.6390 |
4.2771 |
4.5615 |
4.7637 |
2.8022 |
2.6219 |
2.1817 |
3.0675 |
1.0968 |
1.7689 |
| 1.7682 |
3.0169 |
| H19 |
6.0228 |
6.9105 |
6.2631 |
6.1497 |
2.7610 |
3.7584 |
2.5227 |
3.1529 |
4.7607 |
5.0269 |
4.8729 |
3.4891 |
3.8009 |
2.1861 |
2.4958 |
1.0952 |
1.7706 |
1.7682 |
| 3.6836 |
| H20 |
2.7361 |
3.7500 |
3.0827 |
2.5527 |
3.4889 |
3.8583 |
4.3174 |
3.7807 |
2.1511 |
3.0635 |
2.5237 |
1.0989 |
1.7539 |
2.1565 |
2.5053 |
2.6654 |
2.4440 |
3.0169 |
3.6836 |
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Maximum atom distance is 6.9105Å
between atoms H2 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C9 |
C12 |
112.788 |
|
C5 |
C14 |
C12 |
112.560 |
|
C5 |
C14 |
C16 |
110.456 |
|
C9 |
C12 |
C14 |
115.382 |
|
C12 |
C14 |
C16 |
110.498 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C9 |
H10 |
109.117 |
|
C1 |
C9 |
H11 |
109.434 |
|
H2 |
C1 |
H3 |
107.665 |
|
H2 |
C1 |
H4 |
107.692 |
|
H2 |
C1 |
C9 |
111.488 |
|
H3 |
C1 |
H4 |
107.424 |
|
H3 |
C1 |
C9 |
111.168 |
|
H4 |
C1 |
C9 |
111.210 |
|
C5 |
C14 |
H15 |
107.838 |
|
H6 |
C5 |
H7 |
107.486 |
|
H6 |
C5 |
H8 |
107.724 |
|
H6 |
C5 |
C14 |
112.197 |
|
H7 |
C5 |
H8 |
107.518 |
|
H7 |
C5 |
C14 |
110.941 |
|
H8 |
C5 |
C14 |
110.773 |
|
C9 |
C12 |
H13 |
109.303 |
|
C9 |
C12 |
H20 |
108.491 |
|
H10 |
C9 |
H11 |
106.082 |
|
H10 |
C9 |
C12 |
110.019 |
|
H11 |
C9 |
C12 |
109.179 |
|
C12 |
C14 |
H15 |
107.549 |
|
H13 |
C12 |
C14 |
108.958 |
|
H13 |
C12 |
H20 |
105.795 |
|
C14 |
C12 |
H20 |
108.481 |
|
C14 |
C16 |
H17 |
111.410 |
|
C14 |
C16 |
H18 |
110.892 |
|
C14 |
C16 |
H19 |
111.349 |
|
H15 |
C14 |
C16 |
107.744 |
|
H17 |
C16 |
H18 |
107.598 |
|
H17 |
C16 |
H19 |
107.873 |
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H18 |
C16 |
H19 |
107.537 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.