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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
HF/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.8291 |
-0.2116 |
0.1472 |
|
-2.8292 |
-0.2082 |
0.1493 |
| H2 |
3.6548 |
0.3982 |
-0.1989 |
|
-3.6545 |
0.4018 |
-0.1975 |
| H3 |
2.8892 |
-0.2656 |
1.2286 |
|
-2.8887 |
-0.2599 |
1.2309 |
| H4 |
2.9733 |
-1.2141 |
-0.2400 |
|
-2.9748 |
-1.2113 |
-0.2358 |
| C5 |
-1.4604 |
1.3666 |
0.1940 |
|
1.4620 |
1.3654 |
0.1904 |
| H6 |
-0.7703 |
2.1367 |
-0.1231 |
|
0.7726 |
2.1356 |
-0.1278 |
| H7 |
-2.4449 |
1.6462 |
-0.1622 |
|
2.4466 |
1.6432 |
-0.1669 |
| H8 |
-1.4896 |
1.3722 |
1.2792 |
|
1.4919 |
1.3731 |
1.2756 |
| C9 |
1.4922 |
0.3649 |
-0.3002 |
|
-1.4919 |
0.3659 |
-0.3000 |
| H10 |
1.4060 |
1.3798 |
0.0693 |
|
-1.4045 |
1.3815 |
0.0674 |
| H11 |
1.4753 |
0.4314 |
-1.3844 |
|
-1.4756 |
0.4303 |
-1.3844 |
| C12 |
0.3060 |
-0.4708 |
0.1710 |
|
-0.3064 |
-0.4701 |
0.1721 |
| H13 |
0.2950 |
-0.4980 |
1.2587 |
|
-0.2948 |
-0.4952 |
1.2599 |
| C14 |
-1.0665 |
-0.0124 |
-0.3318 |
|
1.0663 |
-0.0143 |
-0.3324 |
| H15 |
-1.0194 |
0.0452 |
-1.4170 |
|
1.0186 |
0.0413 |
-1.4177 |
| C16 |
-2.1347 |
-1.0409 |
0.0306 |
|
2.1336 |
-1.0432 |
0.0314 |
| H17 |
-1.8951 |
-2.0169 |
-0.3745 |
|
1.8927 |
-2.0198 |
-0.3717 |
| H18 |
-2.2253 |
-1.1433 |
1.1073 |
|
2.2247 |
-1.1435 |
1.1083 |
| H19 |
-3.1049 |
-0.7505 |
-0.3548 |
|
3.1039 |
-0.7546 |
-0.3552 |
| H20 |
0.4620 |
-1.4961 |
-0.1528 |
|
-0.4637 |
-1.4959 |
-0.1495 |
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 |
|
1.0833 |
1.0844 |
1.0843 |
4.5708 |
4.3062 |
5.6002 |
4.7372 |
1.5231 |
2.1363 |
2.1430 |
2.5365 |
2.7819 |
3.9300 |
4.1622 |
5.0339 |
5.0843 |
5.2285 |
5.9796 |
2.7098 |
| H2 |
1.0833 |
| 1.7506 |
1.7509 |
5.2209 |
4.7550 |
6.2262 |
5.4405 |
2.1653 |
2.4683 |
2.4814 |
3.4794 |
3.7705 |
4.7411 |
4.8433 |
5.9701 |
6.0552 |
6.2176 |
6.8584 |
3.7128 |
| H3 |
1.0844 |
1.7506 |
| 1.7503 |
4.7595 |
4.5815 |
5.8345 |
4.6753 |
2.1648 |
2.5001 |
3.0517 |
2.7988 |
2.6047 |
4.2599 |
4.7300 |
5.2226 |
5.3411 |
5.1907 |
6.2187 |
3.0518 |
| H4 |
1.0843 |
1.7509 |
1.7503 |
| 5.1484 |
5.0255 |
6.1273 |
5.3772 |
2.1657 |
3.0463 |
2.5023 |
2.7992 |
3.1515 |
4.2158 |
4.3489 |
5.1181 |
4.9360 |
5.3708 |
6.0969 |
2.5286 |
| C5 |
4.5708 |
5.2209 |
4.7595 |
5.1484 |
|
1.0815 |
1.0837 |
1.0857 |
3.1568 |
2.8691 |
3.4618 |
2.5489 |
2.7734 |
1.5275 |
2.1297 |
2.5055 |
3.4584 |
2.7783 |
2.7364 |
3.4656 |
| H6 |
4.3062 |
4.7550 |
4.5815 |
5.0255 |
1.0815 |
| 1.7454 |
1.7517 |
2.8792 |
2.3123 |
3.0890 |
2.8361 |
3.1600 |
2.1794 |
2.4719 |
3.4615 |
4.3105 |
3.7933 |
3.7202 |
3.8362 |
| H7 |
5.6002 |
6.2262 |
5.8345 |
6.1273 |
1.0837 |
1.7454 |
| 1.7508 |
4.1427 |
3.8671 |
4.2823 |
3.4872 |
3.7581 |
2.1633 |
2.4839 |
2.7118 |
3.7102 |
3.0726 |
2.4934 |
4.2807 |
| H8 |
4.7372 |
5.4405 |
4.6753 |
5.3772 |
1.0857 |
1.7517 |
1.7508 |
| 3.5214 |
3.1383 |
4.0952 |
2.8016 |
2.5851 |
2.1660 |
3.0416 |
2.7925 |
3.7928 |
2.6265 |
3.1281 |
3.7532 |
| C9 |
1.5231 |
2.1653 |
2.1648 |
2.1657 |
3.1568 |
2.8792 |
4.1427 |
3.5214 |
|
1.0836 |
1.0864 |
1.5255 |
2.1466 |
2.5866 |
2.7672 |
3.9038 |
4.1415 |
4.2515 |
4.7308 |
2.1321 |
| H10 |
2.1363 |
2.4683 |
2.5001 |
3.0463 |
2.8691 |
2.3123 |
3.8671 |
3.1383 |
1.0836 |
| 1.7372 |
2.1552 |
2.4850 |
2.8658 |
3.1422 |
4.2893 |
4.7574 |
4.5421 |
5.0067 |
3.0350 |
| H11 |
2.1430 |
2.4814 |
3.0517 |
2.5023 |
3.4618 |
3.0890 |
4.2823 |
4.0952 |
1.0864 |
1.7372 |
| 2.1449 |
3.0402 |
2.7867 |
2.5246 |
4.1475 |
4.2865 |
4.7311 |
4.8410 |
2.5018 |
| C12 |
2.5365 |
3.4794 |
2.7988 |
2.7992 |
2.5489 |
2.8361 |
3.4872 |
2.8016 |
1.5255 |
2.1552 |
2.1449 |
|
1.0881 |
1.5319 |
2.1319 |
2.5104 |
2.7447 |
2.7815 |
3.4626 |
1.0865 |
| H13 |
2.7819 |
3.7705 |
2.6047 |
3.1515 |
2.7734 |
3.1600 |
3.7581 |
2.5851 |
2.1466 |
2.4850 |
3.0402 |
1.0881 |
| 2.1493 |
3.0302 |
2.7760 |
3.1259 |
2.6060 |
3.7718 |
1.7368 |
| C14 |
3.9300 |
4.7411 |
4.2599 |
4.2158 |
1.5275 |
2.1794 |
2.1633 |
2.1660 |
2.5866 |
2.8658 |
2.7867 |
1.5319 |
2.1493 |
|
1.0878 |
1.5265 |
2.1694 |
2.1663 |
2.1680 |
2.1377 |
| H15 |
4.1622 |
4.8433 |
4.7300 |
4.3489 |
2.1297 |
2.4719 |
2.4839 |
3.0416 |
2.7672 |
3.1422 |
2.5246 |
2.1319 |
3.0302 |
1.0878 |
| 2.1258 |
2.4711 |
3.0396 |
2.4720 |
2.4836 |
| C16 |
5.0339 |
5.9701 |
5.2226 |
5.1181 |
2.5055 |
3.4615 |
2.7118 |
2.7925 |
3.9038 |
4.2893 |
4.1475 |
2.5104 |
2.7760 |
1.5265 |
2.1258 |
|
1.0836 |
1.0854 |
1.0836 |
2.6426 |
| H17 |
5.0843 |
6.0552 |
5.3411 |
4.9360 |
3.4584 |
4.3105 |
3.7102 |
3.7928 |
4.1415 |
4.7574 |
4.2865 |
2.7447 |
3.1259 |
2.1694 |
2.4711 |
1.0836 |
| 1.7516 |
1.7515 |
2.4241 |
| H18 |
5.2285 |
6.2176 |
5.1907 |
5.3708 |
2.7783 |
3.7933 |
3.0726 |
2.6265 |
4.2515 |
4.5421 |
4.7311 |
2.7815 |
2.6060 |
2.1663 |
3.0396 |
1.0854 |
1.7516 |
| 1.7510 |
2.9890 |
| H19 |
5.9796 |
6.8584 |
6.2187 |
6.0969 |
2.7364 |
3.7202 |
2.4934 |
3.1281 |
4.7308 |
5.0067 |
4.8410 |
3.4626 |
3.7718 |
2.1680 |
2.4720 |
1.0836 |
1.7515 |
1.7510 |
| 3.6496 |
| H20 |
2.7098 |
3.7128 |
3.0518 |
2.5286 |
3.4656 |
3.8362 |
4.2807 |
3.7532 |
2.1321 |
3.0350 |
2.5018 |
1.0865 |
1.7368 |
2.1377 |
2.4836 |
2.6426 |
2.4241 |
2.9890 |
3.6496 |
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Maximum atom distance is 6.8584Å
between atoms H2 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C9 |
C12 |
112.609 |
|
C5 |
C14 |
C12 |
112.839 |
|
C5 |
C14 |
C16 |
110.252 |
|
C9 |
C12 |
C14 |
115.555 |
|
C12 |
C14 |
C16 |
110.331 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C9 |
H10 |
108.910 |
|
C1 |
C9 |
H11 |
109.269 |
|
H2 |
C1 |
H3 |
107.723 |
|
H2 |
C1 |
H4 |
107.757 |
|
H2 |
C1 |
C9 |
111.235 |
|
H3 |
C1 |
H4 |
107.620 |
|
H3 |
C1 |
C9 |
111.125 |
|
H4 |
C1 |
C9 |
111.207 |
|
C5 |
C14 |
H15 |
107.862 |
|
H6 |
C5 |
H7 |
107.435 |
|
H6 |
C5 |
H8 |
107.856 |
|
H6 |
C5 |
C14 |
112.172 |
|
H7 |
C5 |
H8 |
107.619 |
|
H7 |
C5 |
C14 |
110.735 |
|
H8 |
C5 |
C14 |
110.833 |
|
C9 |
C12 |
H13 |
109.291 |
|
C9 |
C12 |
H20 |
108.256 |
|
H10 |
C9 |
H11 |
106.365 |
|
H10 |
C9 |
C12 |
110.239 |
|
H11 |
C9 |
C12 |
109.252 |
|
C12 |
C14 |
H15 |
107.728 |
|
H13 |
C12 |
C14 |
109.057 |
|
H13 |
C12 |
H20 |
106.006 |
|
C14 |
C12 |
H20 |
108.250 |
|
C14 |
C16 |
H17 |
111.311 |
|
C14 |
C16 |
H18 |
110.948 |
|
C14 |
C16 |
H19 |
111.194 |
|
H15 |
C14 |
C16 |
107.631 |
|
H17 |
C16 |
H18 |
107.722 |
|
H17 |
C16 |
H19 |
107.839 |
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H18 |
C16 |
H19 |
107.660 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.