|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
LSDA/STO-3G
Point group is Ci
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-0.6691 |
|
-0.4120 |
0.4297 |
0.3056 |
| C2 |
0.0000 |
0.0000 |
0.6691 |
|
0.4120 |
-0.4297 |
-0.3056 |
| C3 |
1.2504 |
0.0000 |
-1.5238 |
|
-0.3742 |
0.7434 |
1.7869 |
| C4 |
-1.2504 |
0.0000 |
1.5238 |
|
0.3742 |
-0.7434 |
-1.7869 |
| C5 |
1.3153 |
-1.2337 |
-2.4477 |
|
-0.1166 |
2.2413 |
2.0509 |
| C6 |
-1.3153 |
1.2337 |
2.4477 |
|
0.1166 |
-2.2413 |
-2.0509 |
| H7 |
-0.9573 |
-0.0158 |
-1.2133 |
|
-1.1686 |
0.9709 |
-0.2838 |
| H8 |
0.9573 |
0.0158 |
1.2133 |
|
1.1686 |
-0.9709 |
0.2838 |
| H9 |
1.2694 |
0.9123 |
-2.1509 |
|
-1.3412 |
0.4645 |
2.2484 |
| H10 |
2.1394 |
0.0268 |
-0.8704 |
|
0.4118 |
0.1367 |
2.2687 |
| H11 |
-1.2694 |
-0.9123 |
2.1509 |
|
1.3412 |
-0.4645 |
-2.2484 |
| H12 |
-2.1394 |
-0.0268 |
0.8704 |
|
-0.4118 |
-0.1367 |
-2.2687 |
| H13 |
2.2191 |
-1.1998 |
-3.0749 |
|
-0.1170 |
2.4488 |
3.1318 |
| H14 |
1.3360 |
-2.1599 |
-1.8542 |
|
0.8565 |
2.5446 |
1.6369 |
| H15 |
0.4347 |
-1.2661 |
-3.1071 |
|
-0.8988 |
2.8543 |
1.5782 |
| H16 |
-2.2191 |
1.1998 |
3.0749 |
|
0.1170 |
-2.4488 |
-3.1318 |
| H17 |
-1.3360 |
2.1599 |
1.8542 |
|
-0.8565 |
-2.5446 |
-1.6369 |
| H18 |
-0.4347 |
1.2661 |
3.1071 |
|
0.8988 |
-2.8543 |
-1.5782 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3383 |
1.5146 |
2.5244 |
2.5328 |
3.6009 |
1.1013 |
2.1120 |
2.1539 |
2.1490 |
3.2243 |
2.6359 |
3.4859 |
2.8026 |
2.7813 |
4.5146 |
3.5801 |
4.0065 |
| C2 |
1.3383 |
| 2.5244 |
1.5146 |
3.6009 |
2.5328 |
2.1120 |
1.1013 |
3.2243 |
2.6359 |
2.1539 |
2.1490 |
4.5146 |
3.5801 |
4.0065 |
3.4859 |
2.8026 |
2.7813 |
| C3 |
1.5146 |
2.5244 |
| 3.9424 |
1.5427 |
4.8865 |
2.2295 |
2.7528 |
1.1072 |
1.1036 |
4.5481 |
4.1501 |
2.1871 |
2.1867 |
2.1852 |
5.8843 |
4.7714 |
5.0880 |
| C4 |
2.5244 |
1.5146 |
3.9424 |
| 4.8865 |
1.5427 |
2.7528 |
2.2295 |
4.5481 |
4.1501 |
1.1072 |
1.1036 |
5.8843 |
4.7714 |
5.0880 |
2.1871 |
2.1867 |
2.1852 |
| C5 |
2.5328 |
3.6009 |
1.5427 |
4.8865 |
| 6.0805 |
2.8586 |
3.8849 |
2.1669 |
2.1808 |
5.2849 |
4.9397 |
1.1006 |
1.1002 |
1.1005 |
6.9937 |
6.0871 |
6.3378 |
| C6 |
3.6009 |
2.5328 |
4.8865 |
1.5427 |
6.0805 |
| 3.8849 |
2.8586 |
5.2849 |
4.9397 |
2.1669 |
2.1808 |
6.9937 |
6.0871 |
6.3378 |
1.1006 |
1.1002 |
1.1005 |
| H7 |
1.1013 |
2.1120 |
2.2295 |
2.7528 |
2.8586 |
3.8849 |
| 3.0912 |
2.5882 |
3.1159 |
3.4955 |
2.3957 |
3.8674 |
3.2043 |
2.6622 |
4.6323 |
3.7798 |
4.5367 |
| H8 |
2.1120 |
1.1013 |
2.7528 |
2.2295 |
3.8849 |
2.8586 |
3.0912 |
| 3.4955 |
2.3957 |
2.5882 |
3.1159 |
4.6323 |
3.7798 |
4.5367 |
3.8674 |
3.2043 |
2.6622 |
| H9 |
2.1539 |
3.2243 |
1.1072 |
4.5481 |
2.1669 |
5.2849 |
2.5882 |
3.4955 |
| 1.7834 |
5.3179 |
4.6508 |
2.4933 |
3.0872 |
2.5212 |
6.2897 |
4.9381 |
5.5385 |
| H10 |
2.1490 |
2.6359 |
1.1036 |
4.1501 |
2.1808 |
4.9397 |
3.1159 |
2.3957 |
1.7834 |
| 4.6508 |
4.6196 |
2.5240 |
2.5288 |
3.0951 |
5.9947 |
4.9043 |
4.8972 |
| H11 |
3.2243 |
2.1539 |
4.5481 |
1.1072 |
5.2849 |
2.1669 |
3.4955 |
2.5882 |
5.3179 |
4.6508 |
| 1.7834 |
6.2897 |
4.9381 |
5.5385 |
2.4933 |
3.0872 |
2.5212 |
| H12 |
2.6359 |
2.1490 |
4.1501 |
1.1036 |
4.9397 |
2.1808 |
2.3957 |
3.1159 |
4.6508 |
4.6196 |
1.7834 |
| 5.9947 |
4.9043 |
4.8972 |
2.5240 |
2.5288 |
3.0951 |
| H13 |
3.4859 |
4.5146 |
2.1871 |
5.8843 |
1.1006 |
6.9937 |
3.8674 |
4.6323 |
2.4933 |
2.5240 |
6.2897 |
5.9947 |
| 1.7865 |
1.7859 |
7.9545 |
6.9442 |
7.1651 |
| H14 |
2.8026 |
3.5801 |
2.1867 |
4.7714 |
1.1002 |
6.0871 |
3.2043 |
3.7798 |
3.0872 |
2.5288 |
4.9381 |
4.9043 |
1.7865 |
| 1.7834 |
6.9442 |
6.2891 |
6.2839 |
| H15 |
2.7813 |
4.0065 |
2.1852 |
5.0880 |
1.1005 |
6.3378 |
2.6622 |
4.5367 |
2.5212 |
3.0951 |
5.5385 |
4.8972 |
1.7859 |
1.7834 |
| 7.1651 |
6.2839 |
6.7663 |
| H16 |
4.5146 |
3.4859 |
5.8843 |
2.1871 |
6.9937 |
1.1006 |
4.6323 |
3.8674 |
6.2897 |
5.9947 |
2.4933 |
2.5240 |
7.9545 |
6.9442 |
7.1651 |
| 1.7865 |
1.7859 |
| H17 |
3.5801 |
2.8026 |
4.7714 |
2.1867 |
6.0871 |
1.1002 |
3.7798 |
3.2043 |
4.9381 |
4.9043 |
3.0872 |
2.5288 |
6.9442 |
6.2891 |
6.2839 |
1.7865 |
| 1.7834 |
| H18 |
4.0065 |
2.7813 |
5.0880 |
2.1852 |
6.3378 |
1.1005 |
4.5367 |
2.6622 |
5.5385 |
4.8972 |
2.5212 |
3.0951 |
7.1651 |
6.2839 |
6.7663 |
1.7859 |
1.7834 |
|
Maximum atom distance is 7.9545Å
between atoms H13 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
124.353 |
|
C1 |
C3 |
C5 |
111.880 |
|
C2 |
C1 |
C3 |
124.353 |
|
C2 |
C4 |
C6 |
111.880 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
119.611 |
|
C1 |
C3 |
H9 |
109.494 |
|
C1 |
C3 |
H10 |
109.323 |
|
C2 |
C1 |
H7 |
119.611 |
|
C2 |
C4 |
H11 |
109.494 |
|
C2 |
C4 |
H12 |
109.323 |
|
C3 |
C1 |
H7 |
116.029 |
|
C3 |
C5 |
H13 |
110.556 |
|
C3 |
C5 |
H14 |
110.546 |
|
C3 |
C5 |
H15 |
110.409 |
|
C4 |
C2 |
H8 |
116.029 |
|
C4 |
C6 |
H16 |
110.556 |
|
C4 |
C6 |
H17 |
110.546 |
|
C4 |
C6 |
H18 |
110.409 |
|
C5 |
C3 |
H9 |
108.606 |
|
C5 |
C3 |
H10 |
109.886 |
|
C6 |
C4 |
H11 |
108.606 |
|
C6 |
C4 |
H12 |
109.886 |
|
H9 |
C3 |
H10 |
107.550 |
|
H11 |
C4 |
H12 |
107.550 |
|
H13 |
C5 |
H14 |
108.533 |
|
H13 |
C5 |
H15 |
108.455 |
|
H14 |
C5 |
H15 |
108.269 |
|
H16 |
C6 |
H17 |
108.533 |
|
H16 |
C6 |
H18 |
108.455 |
|
H17 |
C6 |
H18 |
108.269 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.