|
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 ((Z)-hex-3-ene)
1A C2
1910171554
InChI=1S/C6H12/c1-3-5-6-4-2/h5-6H,3-4H2,1-2H3/b6-5- INChIKey=ZQDPJFUHLCOCRG-WAYWQWQTSA-N
CISD/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0041 |
0.6643 |
0.8450 |
|
0.7933 |
-0.2911 |
0.6643 |
| C2 |
-0.0041 |
-0.6643 |
0.8450 |
|
0.7904 |
-0.2989 |
-0.6643 |
| C3 |
-0.0041 |
1.5938 |
-0.3339 |
|
-0.3143 |
0.1127 |
1.5938 |
| C4 |
0.0041 |
-1.5938 |
-0.3339 |
|
-0.3115 |
0.1204 |
-1.5938 |
| C5 |
-1.2624 |
2.4608 |
-0.3681 |
|
-0.7857 |
-1.0545 |
2.4608 |
| C6 |
1.2624 |
-2.4608 |
-0.3681 |
|
0.0958 |
1.3115 |
-2.4608 |
| H7 |
0.0015 |
1.1626 |
1.8086 |
|
1.6953 |
-0.6301 |
1.1626 |
| H8 |
-0.0015 |
-1.1626 |
1.8086 |
|
1.6943 |
-0.6328 |
-1.1626 |
| H9 |
0.0844 |
1.0420 |
-1.2671 |
|
-1.1579 |
0.5214 |
1.0420 |
| H10 |
-0.0844 |
-1.0420 |
-1.2671 |
|
-1.2168 |
0.3633 |
-1.0420 |
| H11 |
0.8729 |
2.2423 |
-0.2759 |
|
0.0462 |
0.9143 |
2.2423 |
| H12 |
-0.8729 |
-2.2423 |
-0.2759 |
|
-0.5633 |
-0.7217 |
-2.2423 |
| H13 |
-1.2355 |
3.1590 |
-1.2035 |
|
-1.5591 |
-0.7376 |
3.1590 |
| H14 |
-2.1534 |
1.8434 |
-0.4691 |
|
-1.1914 |
-1.8541 |
1.8434 |
| H15 |
-1.3625 |
3.0408 |
0.5488 |
|
0.0386 |
-1.4684 |
3.0408 |
| H16 |
1.2355 |
-3.1590 |
-1.2035 |
|
-0.6964 |
1.5780 |
-3.1590 |
| H17 |
2.1534 |
-1.8434 |
-0.4691 |
|
0.3122 |
2.1816 |
-1.8434 |
| H18 |
1.3625 |
-3.0408 |
0.5488 |
|
0.9900 |
1.0852 |
-3.0408 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3287 |
1.5012 |
2.5473 |
2.5106 |
3.5807 |
1.0849 |
2.0655 |
2.1471 |
2.7167 |
2.1216 |
3.2364 |
3.4578 |
2.7878 |
2.7574 |
4.5090 |
3.5545 |
3.9574 |
| C2 |
1.3287 |
| 2.5473 |
1.5012 |
3.5807 |
2.5106 |
2.0655 |
1.0849 |
2.7167 |
2.1471 |
3.2364 |
2.1216 |
4.5090 |
3.5545 |
3.9574 |
3.4578 |
2.7878 |
2.7574 |
| C3 |
1.5012 |
2.5473 |
| 3.1875 |
1.5285 |
4.2480 |
2.1855 |
3.4912 |
1.0877 |
2.7972 |
1.0923 |
3.9337 |
2.1732 |
2.1679 |
2.1722 |
4.9882 |
4.0604 |
4.9118 |
| C4 |
2.5473 |
1.5012 |
3.1875 |
| 4.2480 |
1.5285 |
3.4912 |
2.1855 |
2.7972 |
1.0877 |
3.9337 |
1.0923 |
4.9882 |
4.0604 |
4.9118 |
2.1732 |
2.1679 |
2.1722 |
| C5 |
2.5106 |
3.5807 |
1.5285 |
4.2480 |
| 5.5316 |
2.8321 |
4.4111 |
2.1530 |
3.8034 |
2.1485 |
4.7202 |
1.0891 |
1.0887 |
1.0895 |
6.2065 |
5.4958 |
6.1643 |
| C6 |
3.5807 |
2.5106 |
4.2480 |
1.5285 |
5.5316 |
| 4.4111 |
2.8321 |
3.8034 |
2.1530 |
4.7202 |
2.1485 |
6.2065 |
5.4958 |
6.1643 |
1.0891 |
1.0887 |
1.0895 |
| H7 |
1.0849 |
2.0655 |
2.1855 |
3.4912 |
2.8321 |
4.4111 |
| 2.3253 |
3.0792 |
3.7852 |
2.5041 |
4.0870 |
3.8195 |
3.2085 |
2.6410 |
5.4104 |
4.3422 |
4.5944 |
| H8 |
2.0655 |
1.0849 |
3.4912 |
2.1855 |
4.4111 |
2.8321 |
2.3253 |
| 3.7852 |
3.0792 |
4.0870 |
2.5041 |
5.4104 |
4.3422 |
4.5944 |
3.8195 |
3.2085 |
2.6410 |
| H9 |
2.1471 |
2.7167 |
1.0877 |
2.7972 |
2.1530 |
3.8034 |
3.0792 |
3.7852 |
| 2.0908 |
1.7450 |
3.5617 |
2.4956 |
2.5073 |
3.0637 |
4.3563 |
3.6391 |
4.6476 |
| H10 |
2.7167 |
2.1471 |
2.7972 |
1.0877 |
3.8034 |
2.1530 |
3.7852 |
3.0792 |
2.0908 |
| 3.5617 |
1.7450 |
4.3563 |
3.6391 |
4.6476 |
2.4956 |
2.5073 |
3.0637 |
| H11 |
2.1216 |
3.2364 |
1.0923 |
3.9337 |
2.1485 |
4.7202 |
2.5041 |
4.0870 |
1.7450 |
3.5617 |
| 4.8125 |
2.4792 |
3.0586 |
2.5130 |
5.4924 |
4.2860 |
5.3695 |
| H12 |
3.2364 |
2.1216 |
3.9337 |
1.0923 |
4.7202 |
2.1485 |
4.0870 |
2.5041 |
3.5617 |
1.7450 |
4.8125 |
| 5.4924 |
4.2860 |
5.3695 |
2.4792 |
3.0586 |
2.5130 |
| H13 |
3.4578 |
4.5090 |
2.1732 |
4.9882 |
1.0891 |
6.2065 |
3.8195 |
5.4104 |
2.4956 |
4.3563 |
2.4792 |
5.4924 |
| 1.7643 |
1.7609 |
6.7841 |
6.0867 |
6.9468 |
| H14 |
2.7878 |
3.5545 |
2.1679 |
4.0604 |
1.0887 |
5.4958 |
3.2085 |
4.3422 |
2.5073 |
3.6391 |
3.0586 |
4.2860 |
1.7643 |
| 1.7594 |
6.0867 |
5.6692 |
6.1035 |
| H15 |
2.7574 |
3.9574 |
2.1722 |
4.9118 |
1.0895 |
6.1643 |
2.6410 |
4.5944 |
3.0637 |
4.6476 |
2.5130 |
5.3695 |
1.7609 |
1.7594 |
| 6.9468 |
6.1035 |
6.6642 |
| H16 |
4.5090 |
3.4578 |
4.9882 |
2.1732 |
6.2065 |
1.0891 |
5.4104 |
3.8195 |
4.3563 |
2.4956 |
5.4924 |
2.4792 |
6.7841 |
6.0867 |
6.9468 |
| 1.7643 |
1.7609 |
| H17 |
3.5545 |
2.7878 |
4.0604 |
2.1679 |
5.4958 |
1.0887 |
4.3422 |
3.2085 |
3.6391 |
2.5073 |
4.2860 |
3.0586 |
6.0867 |
5.6692 |
6.1035 |
1.7643 |
| 1.7594 |
| H18 |
3.9574 |
2.7574 |
4.9118 |
2.1722 |
6.1643 |
1.0895 |
4.5944 |
2.6410 |
4.6476 |
3.0637 |
5.3695 |
2.5130 |
6.9468 |
6.1035 |
6.6642 |
1.7609 |
1.7594 |
|
Maximum atom distance is 6.9468Å
between atoms H13 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
128.247 |
|
C1 |
C3 |
C5 |
111.917 |
|
C2 |
C1 |
C3 |
128.247 |
|
C2 |
C4 |
C6 |
111.917 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
117.342 |
|
C1 |
C3 |
H9 |
111.052 |
|
C1 |
C3 |
H11 |
108.754 |
|
C2 |
C1 |
H7 |
117.342 |
|
C2 |
C4 |
H10 |
111.052 |
|
C2 |
C4 |
H12 |
108.754 |
|
C3 |
C1 |
H7 |
114.404 |
|
C3 |
C5 |
H13 |
111.129 |
|
C3 |
C5 |
H14 |
110.734 |
|
C3 |
C5 |
H15 |
111.024 |
|
C4 |
C2 |
H8 |
114.404 |
|
C4 |
C6 |
H16 |
111.129 |
|
C4 |
C6 |
H17 |
110.734 |
|
C4 |
C6 |
H18 |
111.024 |
|
C5 |
C3 |
H9 |
109.607 |
|
C5 |
C3 |
H11 |
108.987 |
|
C6 |
C4 |
H10 |
109.607 |
|
C6 |
C4 |
H12 |
108.987 |
|
H9 |
C3 |
H11 |
106.344 |
|
H10 |
C4 |
H12 |
106.344 |
|
H13 |
C5 |
H14 |
108.218 |
|
H13 |
C5 |
H15 |
107.852 |
|
H14 |
C5 |
H15 |
107.748 |
|
H16 |
C6 |
H17 |
108.218 |
|
H16 |
C6 |
H18 |
107.852 |
|
H17 |
C6 |
H18 |
107.748 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.