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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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Geometry for C6H12 ((E)-hex-3-ene)
1AG CI
1910171554
InChI=1S/C6H12/c1-3-5-6-4-2/h5-6H,3-4H2,1-2H3/b6-5+ INChIKey=ZQDPJFUHLCOCRG-AATRIKPKSA-N
M06-2X/6-31G(2df,p)
Point group is Ci
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-0.6635 |
|
-0.4078 |
0.4266 |
0.3032 |
| C2 |
0.0000 |
0.0000 |
0.6635 |
|
0.4078 |
-0.4266 |
-0.3032 |
| C3 |
1.2230 |
0.0000 |
-1.5307 |
|
-0.3863 |
0.7564 |
1.7656 |
| C4 |
-1.2230 |
0.0000 |
1.5307 |
|
0.3863 |
-0.7564 |
-1.7656 |
| C5 |
1.2838 |
-1.2344 |
-2.4346 |
|
-1.7113 |
0.4093 |
2.4502 |
| C6 |
-1.2838 |
1.2344 |
2.4346 |
|
1.7113 |
-0.4093 |
-2.4502 |
| H7 |
-0.9559 |
-0.0223 |
-1.1895 |
|
-1.1787 |
0.9264 |
-0.2857 |
| H8 |
0.9559 |
0.0223 |
1.1895 |
|
1.1787 |
-0.9264 |
0.2857 |
| H9 |
1.2285 |
0.9002 |
-2.1573 |
|
-0.1878 |
1.8270 |
1.8974 |
| H10 |
2.1170 |
0.0482 |
-0.9007 |
|
0.4372 |
0.2205 |
2.2485 |
| H11 |
-1.2285 |
-0.9002 |
2.1573 |
|
0.1878 |
-1.8270 |
-1.8974 |
| H12 |
-2.1170 |
-0.0482 |
0.9007 |
|
-0.4372 |
-0.2205 |
-2.2485 |
| H13 |
2.1666 |
-1.2129 |
-3.0778 |
|
-1.6926 |
0.6744 |
3.5098 |
| H14 |
1.3158 |
-2.1479 |
-1.8356 |
|
-1.9185 |
-0.6604 |
2.3660 |
| H15 |
0.4000 |
-1.2885 |
-3.0769 |
|
-2.5415 |
0.9468 |
1.9829 |
| H16 |
-2.1666 |
1.2129 |
3.0778 |
|
1.6926 |
-0.6744 |
-3.5098 |
| H17 |
-1.3158 |
2.1479 |
1.8356 |
|
1.9185 |
0.6604 |
-2.3660 |
| H18 |
-0.4000 |
1.2885 |
3.0769 |
|
2.5415 |
-0.9468 |
-1.9829 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3270 |
1.4993 |
2.5120 |
2.5118 |
3.5736 |
1.0913 |
2.0852 |
2.1333 |
2.1308 |
3.2057 |
2.6327 |
3.4633 |
2.7783 |
2.7649 |
4.4903 |
3.5483 |
3.9763 |
| C2 |
1.3270 |
| 2.5120 |
1.4993 |
3.5736 |
2.5118 |
2.0852 |
1.0913 |
3.2057 |
2.6327 |
2.1333 |
2.1308 |
4.4903 |
3.5483 |
3.9763 |
3.4633 |
2.7783 |
2.7649 |
| C3 |
1.4993 |
2.5120 |
| 3.9186 |
1.5312 |
4.8510 |
2.2056 |
2.7334 |
1.0968 |
1.0948 |
4.5191 |
4.1316 |
2.1806 |
2.1715 |
2.1745 |
5.8480 |
4.7320 |
5.0522 |
| C4 |
2.5120 |
1.4993 |
3.9186 |
| 4.8510 |
1.5312 |
2.7334 |
2.2056 |
4.5191 |
4.1316 |
1.0968 |
1.0948 |
5.8480 |
4.7320 |
5.0522 |
2.1806 |
2.1715 |
2.1745 |
| C5 |
2.5118 |
3.5736 |
1.5312 |
4.8510 |
| 6.0330 |
2.8348 |
3.8499 |
2.1533 |
2.1662 |
5.2449 |
4.9089 |
1.0925 |
1.0928 |
1.0939 |
6.9485 |
6.0360 |
6.2911 |
| C6 |
3.5736 |
2.5118 |
4.8510 |
1.5312 |
6.0330 |
| 3.8499 |
2.8348 |
5.2449 |
4.9089 |
2.1533 |
2.1662 |
6.9485 |
6.0360 |
6.2911 |
1.0925 |
1.0928 |
1.0939 |
| H7 |
1.0913 |
2.0852 |
2.2056 |
2.7334 |
2.8348 |
3.8499 |
| 3.0524 |
2.5611 |
3.0873 |
3.4708 |
2.3912 |
3.8384 |
3.1775 |
2.6465 |
4.6046 |
3.7405 |
4.4978 |
| H8 |
2.0852 |
1.0913 |
2.7334 |
2.2056 |
3.8499 |
2.8348 |
3.0524 |
| 3.4708 |
2.3912 |
2.5611 |
3.0873 |
4.6046 |
3.7405 |
4.4978 |
3.8384 |
3.1775 |
2.6465 |
| H9 |
2.1333 |
3.2057 |
1.0968 |
4.5191 |
2.1533 |
5.2449 |
2.5611 |
3.4708 |
| 1.7592 |
5.2815 |
4.6307 |
2.4885 |
3.0663 |
2.5144 |
6.2475 |
4.8963 |
5.4955 |
| H10 |
2.1308 |
2.6327 |
1.0948 |
4.1316 |
2.1662 |
4.9089 |
3.0873 |
2.3912 |
1.7592 |
| 4.6307 |
4.6024 |
2.5165 |
2.5177 |
3.0775 |
5.9611 |
4.8663 |
4.8678 |
| H11 |
3.2057 |
2.1333 |
4.5191 |
1.0968 |
5.2449 |
2.1533 |
3.4708 |
2.5611 |
5.2815 |
4.6307 |
| 1.7592 |
6.2475 |
4.8963 |
5.4955 |
2.4885 |
3.0663 |
2.5144 |
| H12 |
2.6327 |
2.1308 |
4.1316 |
1.0948 |
4.9089 |
2.1662 |
2.3912 |
3.0873 |
4.6307 |
4.6024 |
1.7592 |
| 5.9611 |
4.8663 |
4.8678 |
2.5165 |
2.5177 |
3.0775 |
| H13 |
3.4633 |
4.4903 |
2.1806 |
5.8480 |
1.0925 |
6.9485 |
3.8384 |
4.6046 |
2.4885 |
2.5165 |
6.2475 |
5.9611 |
| 1.7723 |
1.7682 |
7.9091 |
6.8967 |
7.1222 |
| H14 |
2.7783 |
3.5483 |
2.1715 |
4.7320 |
1.0928 |
6.0360 |
3.1775 |
3.7405 |
3.0663 |
2.5177 |
4.8963 |
4.8663 |
1.7723 |
| 1.7658 |
6.8967 |
6.2337 |
6.2359 |
| H15 |
2.7649 |
3.9763 |
2.1745 |
5.0522 |
1.0939 |
6.2911 |
2.6465 |
4.4978 |
2.5144 |
3.0775 |
5.4955 |
4.8678 |
1.7682 |
1.7658 |
| 7.1222 |
6.2359 |
6.7194 |
| H16 |
4.4903 |
3.4633 |
5.8480 |
2.1806 |
6.9485 |
1.0925 |
4.6046 |
3.8384 |
6.2475 |
5.9611 |
2.4885 |
2.5165 |
7.9091 |
6.8967 |
7.1222 |
| 1.7723 |
1.7682 |
| H17 |
3.5483 |
2.7783 |
4.7320 |
2.1715 |
6.0360 |
1.0928 |
3.7405 |
3.1775 |
4.8963 |
4.8663 |
3.0663 |
2.5177 |
6.8967 |
6.2337 |
6.2359 |
1.7723 |
| 1.7658 |
| H18 |
3.9763 |
2.7649 |
5.0522 |
2.1745 |
6.2911 |
1.0939 |
4.4978 |
2.6465 |
5.4955 |
4.8678 |
2.5144 |
3.0775 |
7.1222 |
6.2359 |
6.7194 |
1.7682 |
1.7658 |
|
Maximum atom distance is 7.9091Å
between atoms H13 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
125.339 |
|
C1 |
C3 |
C5 |
111.952 |
|
C2 |
C1 |
C3 |
125.339 |
|
C2 |
C4 |
C6 |
111.952 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
118.817 |
|
C1 |
C3 |
H9 |
109.542 |
|
C1 |
C3 |
H10 |
109.469 |
|
C2 |
C1 |
H7 |
118.817 |
|
C2 |
C4 |
H11 |
109.542 |
|
C2 |
C4 |
H12 |
109.469 |
|
C3 |
C1 |
H7 |
115.832 |
|
C3 |
C5 |
H13 |
111.331 |
|
C3 |
C5 |
H14 |
110.580 |
|
C3 |
C5 |
H15 |
110.757 |
|
C4 |
C2 |
H8 |
115.832 |
|
C4 |
C6 |
H16 |
111.331 |
|
C4 |
C6 |
H17 |
110.580 |
|
C4 |
C6 |
H18 |
110.757 |
|
C5 |
C3 |
H9 |
108.916 |
|
C5 |
C3 |
H10 |
110.045 |
|
C6 |
C4 |
H11 |
108.916 |
|
C6 |
C4 |
H12 |
110.045 |
|
H9 |
C3 |
H10 |
106.778 |
|
H11 |
C4 |
H12 |
106.778 |
|
H13 |
C5 |
H14 |
108.391 |
|
H13 |
C5 |
H15 |
107.948 |
|
H14 |
C5 |
H15 |
107.707 |
|
H16 |
C6 |
H17 |
108.391 |
|
H16 |
C6 |
H18 |
107.948 |
|
H17 |
C6 |
H18 |
107.707 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.