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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 C6H10 (cyclohexene)
1A C2
1910171554
InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2 INChIKey=HGCIXCUEYOPUTN-UHFFFAOYSA-N
QCISD/3-21G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0043 |
-0.6727 |
1.3196 |
|
1.3153 |
-0.1074 |
-0.6727 |
| C2 |
0.0043 |
0.6727 |
1.3196 |
|
1.3159 |
-0.0988 |
0.6727 |
| C3 |
0.0000 |
1.5198 |
0.0420 |
|
0.0419 |
-0.0033 |
1.5198 |
| C4 |
0.0000 |
-1.5198 |
0.0420 |
|
0.0419 |
-0.0033 |
-1.5198 |
| C5 |
-0.3973 |
0.6683 |
-1.2001 |
|
-1.2275 |
-0.3023 |
0.6683 |
| C6 |
0.3973 |
-0.6683 |
-1.2001 |
|
-1.1654 |
0.4899 |
-0.6683 |
| H7 |
-0.0223 |
-1.2174 |
2.2665 |
|
2.2578 |
-0.1993 |
-1.2174 |
| H8 |
0.0223 |
1.2174 |
2.2665 |
|
2.2613 |
-0.1549 |
1.2174 |
| H9 |
1.0025 |
1.9527 |
-0.1165 |
|
-0.0378 |
1.0085 |
1.9527 |
| H10 |
-1.0025 |
-1.9527 |
-0.1165 |
|
-0.1945 |
-0.9903 |
-1.9527 |
| H11 |
-0.7030 |
2.3599 |
0.1609 |
|
0.1054 |
-0.7134 |
2.3599 |
| H12 |
0.7030 |
-2.3599 |
0.1609 |
|
0.2153 |
0.6882 |
-2.3599 |
| H13 |
-1.4750 |
0.4440 |
-1.1566 |
|
-1.2684 |
-1.3801 |
0.4440 |
| H14 |
1.4750 |
-0.4440 |
-1.1566 |
|
-1.0379 |
1.5609 |
-0.4440 |
| H15 |
-0.2039 |
1.2355 |
-2.1234 |
|
-2.1328 |
-0.0373 |
1.2355 |
| H16 |
0.2039 |
-1.2355 |
-2.1234 |
|
-2.1010 |
0.3692 |
-1.2355 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.3455 |
2.5376 |
1.5329 |
2.8813 |
2.5515 |
1.0925 |
2.1142 |
3.1574 |
2.1673 |
3.3208 |
2.1655 |
3.0890 |
2.8935 |
3.9415 |
3.4949 |
| C2 |
1.3455 |
|
1.5329 |
2.5376 |
2.5515 |
2.8813 |
2.1142 |
1.0925 |
2.1673 |
3.1574 |
2.1655 |
3.3208 |
2.8935 |
3.0890 |
3.4949 |
3.9415 |
| C3 |
2.5376 |
1.5329 |
| 3.0396 |
1.5574 |
2.5473 |
3.5272 |
2.2450 |
1.1034 |
3.6178 |
1.1018 |
3.9447 |
2.1839 |
2.7329 |
2.1935 |
3.5103 |
| C4 |
1.5329 |
2.5376 |
3.0396 |
| 2.5473 |
1.5574 |
2.2450 |
3.5272 |
3.6178 |
1.1034 |
3.9447 |
1.1018 |
2.7329 |
2.1839 |
3.5103 |
2.1935 |
| C5 |
2.8813 |
2.5515 |
1.5574 |
2.5473 |
|
1.5550 |
3.9640 |
3.5348 |
2.1871 |
2.9001 |
2.1925 |
3.4976 |
1.1016 |
2.1783 |
1.1007 |
2.1997 |
| C6 |
2.5515 |
2.8813 |
2.5473 |
1.5574 |
1.5550 |
| 3.5348 |
3.9640 |
2.9001 |
2.1871 |
3.4976 |
2.1925 |
2.1783 |
1.1016 |
2.1997 |
1.1007 |
| H7 |
1.0925 |
2.1142 |
3.5272 |
2.2450 |
3.9640 |
3.5348 |
| 2.4353 |
4.0962 |
2.6795 |
4.2064 |
2.5030 |
4.0729 |
3.8154 |
5.0320 |
4.3957 |
| H8 |
2.1142 |
1.0925 |
2.2450 |
3.5272 |
3.5348 |
3.9640 |
2.4353 |
| 2.6795 |
4.0962 |
2.5030 |
4.2064 |
3.8154 |
4.0729 |
4.3957 |
5.0320 |
| H9 |
3.1574 |
2.1673 |
1.1034 |
3.6178 |
2.1871 |
2.9001 |
4.0962 |
2.6795 |
| 4.3901 |
1.7752 |
4.3319 |
3.0815 |
2.6551 |
2.4489 |
3.8510 |
| H10 |
2.1673 |
3.1574 |
3.6178 |
1.1034 |
2.9001 |
2.1871 |
2.6795 |
4.0962 |
4.3901 |
| 4.3319 |
1.7752 |
2.6551 |
3.0815 |
3.8510 |
2.4489 |
| H11 |
3.3208 |
2.1655 |
1.1018 |
3.9447 |
2.1925 |
3.4976 |
4.2064 |
2.5030 |
1.7752 |
4.3319 |
| 4.9248 |
2.4500 |
3.7870 |
2.5944 |
4.3552 |
| H12 |
2.1655 |
3.3208 |
3.9447 |
1.1018 |
3.4976 |
2.1925 |
2.5030 |
4.2064 |
4.3319 |
1.7752 |
4.9248 |
| 3.7870 |
2.4500 |
4.3552 |
2.5944 |
| H13 |
3.0890 |
2.8935 |
2.1839 |
2.7329 |
1.1016 |
2.1783 |
4.0729 |
3.8154 |
3.0815 |
2.6551 |
2.4500 |
3.7870 |
| 3.0807 |
1.7824 |
2.5640 |
| H14 |
2.8935 |
3.0890 |
2.7329 |
2.1839 |
2.1783 |
1.1016 |
3.8154 |
4.0729 |
2.6551 |
3.0815 |
3.7870 |
2.4500 |
3.0807 |
| 2.5640 |
1.7824 |
| H15 |
3.9415 |
3.4949 |
2.1935 |
3.5103 |
1.1007 |
2.1997 |
5.0320 |
4.3957 |
2.4489 |
3.8510 |
2.5944 |
4.3552 |
1.7824 |
2.5640 |
| 2.5045 |
| H16 |
3.4949 |
3.9415 |
3.5103 |
2.1935 |
2.1997 |
1.1007 |
4.3957 |
5.0320 |
3.8510 |
2.4489 |
4.3552 |
2.5944 |
2.5640 |
1.7824 |
2.5045 |
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Maximum atom distance is 5.0320Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.542 |
|
C1 |
C4 |
C6 |
111.304 |
|
C2 |
C1 |
C4 |
123.542 |
|
C2 |
C3 |
C5 |
111.304 |
|
C3 |
C5 |
C6 |
109.850 |
|
C4 |
C6 |
C5 |
109.850 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
119.913 |
|
C1 |
C4 |
H10 |
109.511 |
|
C1 |
C4 |
H12 |
109.464 |
|
C2 |
C1 |
H7 |
119.913 |
|
C2 |
C3 |
H9 |
109.511 |
|
C2 |
C3 |
H11 |
109.464 |
|
C3 |
C2 |
H8 |
116.543 |
|
C3 |
C5 |
H13 |
109.235 |
|
C3 |
C5 |
H15 |
110.024 |
|
C4 |
C1 |
H7 |
116.543 |
|
C4 |
C6 |
H14 |
109.235 |
|
C4 |
C6 |
H16 |
110.024 |
|
C5 |
C3 |
H9 |
109.373 |
|
C5 |
C3 |
H11 |
109.884 |
|
C5 |
C6 |
H14 |
108.958 |
|
C5 |
C6 |
H16 |
110.679 |
|
C6 |
C4 |
H10 |
109.373 |
|
C6 |
C4 |
H12 |
109.884 |
|
C6 |
C5 |
H13 |
108.958 |
|
C6 |
C5 |
H15 |
110.679 |
|
H9 |
C3 |
H11 |
107.215 |
|
H10 |
C4 |
H12 |
107.215 |
|
H13 |
C5 |
H15 |
108.054 |
|
H14 |
C6 |
H16 |
108.054 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.