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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
MP3/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.8227 |
-0.2170 |
0.1484 |
|
-2.8228 |
-0.2134 |
0.1508 |
| H2 |
3.6524 |
0.4050 |
-0.1832 |
|
-3.6520 |
0.4089 |
-0.1814 |
| H3 |
2.8731 |
-0.2922 |
1.2343 |
|
-2.8726 |
-0.2864 |
1.2369 |
| H4 |
2.9681 |
-1.2166 |
-0.2602 |
|
-2.9697 |
-1.2137 |
-0.2557 |
| C5 |
-1.4245 |
1.3732 |
0.1950 |
|
1.4262 |
1.3719 |
0.1912 |
| H6 |
-0.7093 |
2.1286 |
-0.1244 |
|
0.7117 |
2.1275 |
-0.1292 |
| H7 |
-2.4098 |
1.6785 |
-0.1554 |
|
2.4116 |
1.6754 |
-0.1605 |
| H8 |
-1.4444 |
1.3675 |
1.2859 |
|
1.4469 |
1.3684 |
1.2822 |
| C9 |
1.4833 |
0.3635 |
-0.2947 |
|
-1.4831 |
0.3647 |
-0.2943 |
| H10 |
1.3845 |
1.3767 |
0.0973 |
|
-1.3828 |
1.3785 |
0.0956 |
| H11 |
1.4655 |
0.4506 |
-1.3837 |
|
-1.4659 |
0.4496 |
-1.3836 |
| C12 |
0.3009 |
-0.4908 |
0.1578 |
|
-0.3014 |
-0.4901 |
0.1589 |
| H13 |
0.2853 |
-0.5363 |
1.2517 |
|
-0.2850 |
-0.5335 |
1.2529 |
| C14 |
-1.0679 |
-0.0139 |
-0.3383 |
|
1.0676 |
-0.0158 |
-0.3390 |
| H15 |
-1.0247 |
0.0443 |
-1.4307 |
|
1.0237 |
0.0403 |
-1.4315 |
| C16 |
-2.1512 |
-1.0235 |
0.0386 |
|
2.1500 |
-1.0260 |
0.0390 |
| H17 |
-1.9289 |
-2.0093 |
-0.3685 |
|
1.9263 |
-2.0123 |
-0.3659 |
| H18 |
-2.2261 |
-1.1172 |
1.1229 |
|
2.2256 |
-1.1176 |
1.1235 |
| H19 |
-3.1251 |
-0.7129 |
-0.3381 |
|
3.1240 |
-0.7172 |
-0.3389 |
| H20 |
0.4584 |
-1.5162 |
-0.1884 |
|
-0.4603 |
-1.5161 |
-0.1850 |
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 |
|
1.0887 |
1.0897 |
1.0897 |
4.5353 |
4.2487 |
5.5735 |
4.6918 |
1.5255 |
2.1473 |
2.1529 |
2.5366 |
2.7853 |
3.9262 |
4.1670 |
5.0400 |
5.1047 |
5.2202 |
5.9882 |
2.7187 |
| H2 |
1.0887 |
| 1.7614 |
1.7618 |
5.1822 |
4.6903 |
6.1946 |
5.3909 |
2.1723 |
2.4832 |
2.4952 |
3.4858 |
3.7792 |
4.7413 |
4.8540 |
5.9809 |
6.0839 |
6.2112 |
6.8708 |
3.7273 |
| H3 |
1.0897 |
1.7614 |
| 1.7598 |
4.7247 |
4.5322 |
5.8073 |
4.6258 |
2.1678 |
2.5088 |
3.0639 |
2.7955 |
2.5994 |
4.2523 |
4.7337 |
5.2161 |
5.3458 |
5.1667 |
6.2151 |
3.0583 |
| H4 |
1.0897 |
1.7618 |
1.7598 |
| 5.1195 |
4.9732 |
6.1086 |
5.3421 |
2.1685 |
3.0596 |
2.5100 |
2.7956 |
3.1538 |
4.2121 |
4.3477 |
5.1316 |
4.9620 |
5.3761 |
6.1145 |
2.5285 |
| C5 |
4.5353 |
5.1822 |
4.7247 |
5.1195 |
|
1.0882 |
1.0894 |
1.0912 |
3.1168 |
2.8106 |
3.4198 |
2.5402 |
2.7724 |
1.5282 |
2.1374 |
2.5094 |
3.4660 |
2.7759 |
2.7437 |
3.4700 |
| H6 |
4.2487 |
4.6903 |
4.5322 |
4.9732 |
1.0882 |
| 1.7593 |
1.7632 |
2.8200 |
2.2357 |
3.0218 |
2.8216 |
3.1599 |
2.1828 |
2.4799 |
3.4701 |
4.3208 |
3.7937 |
3.7358 |
3.8279 |
| H7 |
5.5735 |
6.1946 |
5.8073 |
6.1086 |
1.0894 |
1.7593 |
| 1.7625 |
4.1116 |
3.8146 |
4.2467 |
3.4859 |
3.7615 |
2.1675 |
2.4930 |
2.7213 |
3.7251 |
3.0796 |
2.5028 |
4.2935 |
| H8 |
4.6918 |
5.3909 |
4.6258 |
5.3421 |
1.0912 |
1.7632 |
1.7625 |
| 3.4753 |
3.0684 |
4.0540 |
2.7879 |
2.5724 |
2.1652 |
3.0507 |
2.7880 |
3.7915 |
2.6099 |
3.1290 |
3.7564 |
| C9 |
1.5255 |
2.1723 |
2.1678 |
2.1685 |
3.1168 |
2.8200 |
4.1116 |
3.4753 |
|
1.0909 |
1.0927 |
1.5273 |
2.1532 |
2.5794 |
2.7717 |
3.9044 |
4.1569 |
4.2381 |
4.7327 |
2.1436 |
| H10 |
2.1473 |
2.4832 |
2.5088 |
3.0596 |
2.8106 |
2.2357 |
3.8146 |
3.0684 |
1.0909 |
| 1.7487 |
2.1599 |
2.4901 |
2.8526 |
3.1486 |
4.2738 |
4.7604 |
4.5064 |
4.9892 |
3.0510 |
| H11 |
2.1529 |
2.4952 |
3.0639 |
2.5100 |
3.4198 |
3.0218 |
4.2467 |
4.0540 |
1.0927 |
1.7487 |
| 2.1491 |
3.0516 |
2.7797 |
2.5235 |
4.1564 |
4.3132 |
4.7296 |
4.8498 |
2.5123 |
| C12 |
2.5366 |
3.4858 |
2.7955 |
2.7956 |
2.5402 |
2.8216 |
3.4859 |
2.7879 |
1.5273 |
2.1599 |
2.1491 |
|
1.0950 |
1.5320 |
2.1370 |
2.5121 |
2.7487 |
2.7766 |
3.4688 |
1.0937 |
| H13 |
2.7853 |
3.7792 |
2.5994 |
3.1538 |
2.7724 |
3.1599 |
3.7615 |
2.5724 |
2.1532 |
2.4901 |
3.0516 |
1.0950 |
| 2.1522 |
3.0410 |
2.7650 |
3.1141 |
2.5809 |
3.7668 |
1.7504 |
| C14 |
3.9262 |
4.7413 |
4.2523 |
4.2121 |
1.5282 |
2.1828 |
2.1675 |
2.1652 |
2.5794 |
2.8526 |
2.7797 |
1.5320 |
2.1522 |
|
1.0948 |
1.5280 |
2.1735 |
2.1665 |
2.1727 |
2.1469 |
| H15 |
4.1670 |
4.8540 |
4.7337 |
4.3477 |
2.1374 |
2.4799 |
2.4930 |
3.0507 |
2.7717 |
3.1486 |
2.5235 |
2.1370 |
3.0410 |
1.0948 |
| 2.1373 |
2.4826 |
3.0518 |
2.4857 |
2.4856 |
| C16 |
5.0400 |
5.9809 |
5.2161 |
5.1316 |
2.5094 |
3.4701 |
2.7213 |
2.7880 |
3.9044 |
4.2738 |
4.1564 |
2.5121 |
2.7650 |
1.5280 |
2.1373 |
|
1.0894 |
1.0909 |
1.0894 |
2.6653 |
| H17 |
5.1047 |
6.0839 |
5.3458 |
4.9620 |
3.4660 |
4.3208 |
3.7251 |
3.7915 |
4.1569 |
4.7604 |
4.3132 |
2.7487 |
3.1141 |
2.1735 |
2.4826 |
1.0894 |
| 1.7630 |
1.7642 |
2.4444 |
| H18 |
5.2202 |
6.2112 |
5.1667 |
5.3761 |
2.7759 |
3.7937 |
3.0796 |
2.6099 |
4.2381 |
4.5064 |
4.7296 |
2.7766 |
2.5809 |
2.1665 |
3.0518 |
1.0909 |
1.7630 |
| 1.7624 |
3.0141 |
| H19 |
5.9882 |
6.8708 |
6.2151 |
6.1145 |
2.7437 |
3.7358 |
2.5028 |
3.1290 |
4.7327 |
4.9892 |
4.8498 |
3.4688 |
3.7668 |
2.1727 |
2.4857 |
1.0894 |
1.7642 |
1.7624 |
| 3.6755 |
| H20 |
2.7187 |
3.7273 |
3.0583 |
2.5285 |
3.4700 |
3.8279 |
4.2935 |
3.7564 |
2.1436 |
3.0510 |
2.5123 |
1.0937 |
1.7504 |
2.1469 |
2.4856 |
2.6653 |
2.4444 |
3.0141 |
3.6755 |
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Maximum atom distance is 6.8708Å
between atoms H2 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C9 |
C12 |
112.387 |
|
C5 |
C14 |
C12 |
112.213 |
|
C5 |
C14 |
C16 |
110.382 |
|
C9 |
C12 |
C14 |
114.942 |
|
C12 |
C14 |
C16 |
110.357 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C9 |
H10 |
109.186 |
|
C1 |
C9 |
H11 |
109.522 |
|
H2 |
C1 |
H3 |
107.923 |
|
H2 |
C1 |
H4 |
107.952 |
|
H2 |
C1 |
C9 |
111.301 |
|
H3 |
C1 |
H4 |
107.706 |
|
H3 |
C1 |
C9 |
110.875 |
|
H4 |
C1 |
C9 |
110.936 |
|
C5 |
C14 |
H15 |
108.005 |
|
H6 |
C5 |
H7 |
107.788 |
|
H6 |
C5 |
H8 |
108.002 |
|
H6 |
C5 |
C14 |
111.983 |
|
H7 |
C5 |
H8 |
107.849 |
|
H7 |
C5 |
C14 |
110.681 |
|
H8 |
C5 |
C14 |
110.389 |
|
C9 |
C12 |
H13 |
109.287 |
|
C9 |
C12 |
H20 |
108.617 |
|
H10 |
C9 |
H11 |
106.416 |
|
H10 |
C9 |
C12 |
110.054 |
|
H11 |
C9 |
C12 |
109.096 |
|
C12 |
C14 |
H15 |
107.719 |
|
H13 |
C12 |
C14 |
108.881 |
|
H13 |
C12 |
H20 |
106.214 |
|
C14 |
C12 |
H20 |
108.544 |
|
C14 |
C16 |
H17 |
111.172 |
|
C14 |
C16 |
H18 |
110.520 |
|
C14 |
C16 |
H19 |
111.107 |
|
H15 |
C14 |
C16 |
108.010 |
|
H17 |
C16 |
H18 |
107.919 |
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H17 |
C16 |
H19 |
108.131 |
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H18 |
C16 |
H19 |
107.860 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.