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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 C6H12 ((E)-2-Hexene)
1A C1
1910171554
InChI=1S/C6H12/c1-3-5-6-4-2/h3,5H,4,6H2,1-2H3/b5-3+ INChIKey=RYPKRALMXUUNKS-HWKANZROSA-N
B3PW91/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
3.1854 |
0.2141 |
-0.1586 |
|
-3.1865 |
0.2264 |
-0.1104 |
| C2 |
1.8059 |
-0.3668 |
-0.2164 |
|
-1.8047 |
-0.3251 |
-0.2832 |
| C3 |
0.7407 |
0.1081 |
0.4340 |
|
-0.7404 |
0.0167 |
0.4474 |
| C4 |
-0.6429 |
-0.4685 |
0.3732 |
|
0.6456 |
-0.5301 |
0.2726 |
| C5 |
-1.6847 |
0.5193 |
-0.1717 |
|
1.6821 |
0.5509 |
-0.0669 |
| C6 |
-3.0983 |
-0.0570 |
-0.1902 |
|
3.0982 |
-0.0039 |
-0.2003 |
| H7 |
3.2231 |
1.0986 |
0.4864 |
|
-3.2270 |
0.9657 |
0.6968 |
| H8 |
3.9104 |
-0.5161 |
0.2260 |
|
-3.9077 |
-0.5688 |
0.1226 |
| H9 |
3.5374 |
0.5077 |
-1.1569 |
|
-3.5416 |
0.7101 |
-1.0306 |
| H10 |
1.6831 |
-1.2527 |
-0.8437 |
|
-1.6790 |
-1.0689 |
-1.0735 |
| H11 |
0.8617 |
0.9958 |
1.0607 |
|
-0.8642 |
0.7623 |
1.2374 |
| H12 |
-0.9554 |
-0.7826 |
1.3819 |
|
0.9612 |
-1.0361 |
1.1989 |
| H13 |
-0.6396 |
-1.3767 |
-0.2451 |
|
0.6452 |
-1.2980 |
-0.5132 |
| H14 |
-1.3909 |
0.8231 |
-1.1852 |
|
1.3852 |
1.0478 |
-1.0000 |
| H15 |
-1.6679 |
1.4343 |
0.4371 |
|
1.6624 |
1.3272 |
0.7109 |
| H16 |
-3.8205 |
0.6670 |
-0.5841 |
|
3.8166 |
0.7872 |
-0.4437 |
| H17 |
-3.1526 |
-0.9554 |
-0.8174 |
|
3.1553 |
-0.7601 |
-0.9929 |
| H18 |
-3.4254 |
-0.3388 |
0.8182 |
|
3.4283 |
-0.4781 |
0.7322 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.4979 |
2.5177 |
3.9249 |
4.8796 |
6.2896 |
1.0954 |
1.0985 |
1.0985 |
2.2086 |
2.7381 |
4.5291 |
4.1435 |
4.7294 |
5.0397 |
7.0334 |
6.4785 |
6.7054 |
| C2 |
1.4979 |
|
1.3354 |
2.5209 |
3.6016 |
4.9141 |
2.1563 |
2.1556 |
2.1557 |
1.0925 |
2.0926 |
3.2175 |
2.6460 |
3.5460 |
3.9672 |
5.7325 |
5.0294 |
5.3327 |
| C3 |
2.5177 |
1.3354 |
|
1.5002 |
2.5334 |
3.8929 |
2.6732 |
3.2373 |
3.2422 |
2.0910 |
1.0933 |
2.1375 |
2.1380 |
2.7707 |
2.7496 |
4.7068 |
4.2255 |
4.2076 |
| C4 |
3.9249 |
2.5209 |
1.5002 |
|
1.5356 |
2.5526 |
4.1731 |
4.5559 |
4.5573 |
2.7397 |
2.2092 |
1.1017 |
1.0987 |
2.1578 |
2.1623 |
3.5076 |
2.8201 |
2.8208 |
| C5 |
4.8796 |
3.6016 |
2.5334 |
1.5356 |
|
1.5267 |
4.9854 |
5.7039 |
5.3142 |
3.8644 |
2.8687 |
2.1542 |
2.1662 |
1.0980 |
1.0992 |
2.1803 |
2.1786 |
2.1787 |
| C6 |
6.2896 |
4.9141 |
3.8929 |
2.5526 |
1.5267 |
| 6.4616 |
7.0360 |
6.7295 |
4.9717 |
4.2842 |
2.7550 |
2.7910 |
2.1633 |
2.1595 |
1.0959 |
1.0970 |
1.0970 |
| H7 |
1.0954 |
2.1563 |
2.6732 |
4.1731 |
4.9854 |
6.4616 |
| 1.7742 |
1.7743 |
3.1096 |
2.4324 |
4.6691 |
4.6457 |
4.9151 |
4.9028 |
7.1375 |
6.8241 |
6.8102 |
| H8 |
1.0985 |
2.1556 |
3.2373 |
4.5559 |
5.7039 |
7.0360 |
1.7742 |
| 1.7606 |
2.5783 |
3.5039 |
5.0083 |
4.6545 |
5.6470 |
5.9133 |
7.8628 |
7.1531 |
7.3618 |
| H9 |
1.0985 |
2.1557 |
3.2422 |
4.5573 |
5.3142 |
6.7295 |
1.7743 |
1.7606 |
| 2.5760 |
3.5093 |
5.3194 |
4.6722 |
4.9385 |
5.5222 |
7.3819 |
6.8565 |
7.2869 |
| H10 |
2.2086 |
1.0925 |
2.0910 |
2.7397 |
3.8644 |
4.9717 |
3.1096 |
2.5783 |
2.5760 |
| 3.0590 |
3.4837 |
2.4017 |
3.7249 |
4.4822 |
5.8346 |
4.8449 |
5.4492 |
| H11 |
2.7381 |
2.0926 |
1.0933 |
2.2092 |
2.8687 |
4.2842 |
2.4324 |
3.5039 |
3.5093 |
3.0590 |
| 2.5628 |
3.0964 |
3.1856 |
2.6420 |
4.9736 |
4.8424 |
4.4966 |
| H12 |
4.5291 |
3.2175 |
2.1375 |
1.1017 |
2.1542 |
2.7550 |
4.6691 |
5.0083 |
5.3194 |
3.4837 |
2.5628 |
| 1.7606 |
3.0591 |
2.5130 |
3.7650 |
3.1136 |
2.5721 |
| H13 |
4.1435 |
2.6460 |
2.1380 |
1.0987 |
2.1662 |
2.7910 |
4.6457 |
4.6545 |
4.6722 |
2.4017 |
3.0964 |
1.7606 |
| 2.5074 |
3.0699 |
3.7960 |
2.6115 |
3.1573 |
| H14 |
4.7294 |
3.5460 |
2.7707 |
2.1578 |
1.0980 |
2.1633 |
4.9151 |
5.6470 |
4.9385 |
3.7249 |
3.1856 |
3.0591 |
2.5074 |
| 1.7556 |
2.5077 |
2.5302 |
3.0827 |
| H15 |
5.0397 |
3.9672 |
2.7496 |
2.1623 |
1.0992 |
2.1595 |
4.9028 |
5.9133 |
5.5222 |
4.4822 |
2.6420 |
2.5130 |
3.0699 |
1.7556 |
| 2.5030 |
3.0804 |
2.5255 |
| H16 |
7.0334 |
5.7325 |
4.7068 |
3.5076 |
2.1803 |
1.0959 |
7.1375 |
7.8628 |
7.3819 |
5.8346 |
4.9736 |
3.7650 |
3.7960 |
2.5077 |
2.5030 |
| 1.7700 |
1.7704 |
| H17 |
6.4785 |
5.0294 |
4.2255 |
2.8201 |
2.1786 |
1.0970 |
6.8241 |
7.1531 |
6.8565 |
4.8449 |
4.8424 |
3.1136 |
2.6115 |
2.5302 |
3.0804 |
1.7700 |
| 1.7691 |
| H18 |
6.7054 |
5.3327 |
4.2076 |
2.8208 |
2.1787 |
1.0970 |
6.8102 |
7.3618 |
7.2869 |
5.4492 |
4.4966 |
2.5721 |
3.1573 |
3.0827 |
2.5255 |
1.7704 |
1.7691 |
|
Maximum atom distance is 7.8628Å
between atoms H8 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.304 |
|
C2 |
C3 |
C4 |
125.402 |
|
C3 |
C4 |
C5 |
113.129 |
|
C4 |
C5 |
C6 |
112.931 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
116.119 |
|
C2 |
C1 |
H7 |
111.567 |
|
C2 |
C1 |
H8 |
111.318 |
|
C2 |
C1 |
H9 |
111.328 |
|
C2 |
C3 |
H11 |
118.663 |
|
C3 |
C2 |
H10 |
118.577 |
|
C3 |
C4 |
H12 |
109.521 |
|
C3 |
C4 |
H13 |
109.736 |
|
C4 |
C3 |
H11 |
115.933 |
|
C4 |
C5 |
H14 |
108.905 |
|
C4 |
C5 |
H15 |
109.185 |
|
C5 |
C4 |
H12 |
108.417 |
|
C5 |
C4 |
H13 |
109.515 |
|
C5 |
C6 |
H16 |
111.419 |
|
C5 |
C6 |
H17 |
111.219 |
|
C5 |
C6 |
H18 |
111.217 |
|
C6 |
C5 |
H14 |
109.934 |
|
C6 |
C5 |
H15 |
109.576 |
|
H7 |
C1 |
H8 |
107.935 |
|
H7 |
C1 |
H9 |
107.952 |
|
H8 |
C1 |
H9 |
106.517 |
|
H12 |
C4 |
H13 |
106.287 |
|
H14 |
C5 |
H15 |
106.075 |
|
H16 |
C6 |
H17 |
107.638 |
|
H16 |
C6 |
H18 |
107.673 |
|
H17 |
C6 |
H18 |
107.483 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.