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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
QCISD(T)/6-31G*
Point group is Ci
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
-0.6726 |
|
-0.4126 |
0.4316 |
0.3095 |
C2 |
0.0000 |
0.0000 |
0.6726 |
|
0.4126 |
-0.4316 |
-0.3095 |
C3 |
1.2360 |
0.0000 |
-1.5352 |
|
-0.3736 |
0.7585 |
1.7804 |
C4 |
-1.2360 |
0.0000 |
1.5352 |
|
0.3736 |
-0.7585 |
-1.7804 |
C5 |
1.3294 |
-1.2545 |
-2.4172 |
|
-0.0661 |
2.2414 |
2.0385 |
C6 |
-1.3294 |
1.2545 |
2.4172 |
|
0.0661 |
-2.2414 |
-2.0385 |
H7 |
-0.9595 |
-0.0214 |
-1.2033 |
|
-1.1655 |
0.9643 |
-0.2839 |
H8 |
0.9595 |
0.0214 |
1.2033 |
|
1.1655 |
-0.9643 |
0.2839 |
H9 |
1.2355 |
0.8947 |
-2.1797 |
|
-1.3436 |
0.5060 |
2.2398 |
H10 |
2.1280 |
0.0743 |
-0.8944 |
|
0.3820 |
0.1282 |
2.2741 |
H11 |
-1.2355 |
-0.8947 |
2.1797 |
|
1.3436 |
-0.5060 |
-2.2398 |
H12 |
-2.1280 |
-0.0743 |
0.8944 |
|
-0.3820 |
-0.1282 |
-2.2741 |
H13 |
2.2246 |
-1.2267 |
-3.0536 |
|
-0.0629 |
2.4649 |
3.1142 |
H14 |
1.3750 |
-2.1596 |
-1.7968 |
|
0.9165 |
2.5088 |
1.6275 |
H15 |
0.4509 |
-1.3392 |
-3.0722 |
|
-0.8175 |
2.8861 |
1.5611 |
H16 |
-2.2246 |
1.2267 |
3.0536 |
|
0.0629 |
-2.4649 |
-3.1142 |
H17 |
-1.3750 |
2.1596 |
1.7968 |
|
-0.9165 |
-2.5088 |
-1.6275 |
H18 |
-0.4509 |
1.3392 |
3.0722 |
|
0.8175 |
-2.8861 |
-1.5611 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
C1 |
|
1.3451 |
1.5073 |
2.5302 |
2.5268 |
3.5899 |
1.0967 |
2.1071 |
2.1444 |
2.1409 |
3.2345 |
2.6438 |
3.4818 |
2.7961 |
2.7848 |
4.5097 |
3.5570 |
4.0025 |
C2 |
1.3451 |
| 2.5302 |
1.5073 |
3.5899 |
2.5268 |
2.1071 |
1.0967 |
3.2345 |
2.6438 |
2.1444 |
2.1409 |
4.5097 |
3.5570 |
4.0025 |
3.4818 |
2.7961 |
2.7848 |
C3 |
1.5073 |
2.5302 |
| 3.9419 |
1.5363 |
4.8761 |
2.2205 |
2.7525 |
1.1026 |
1.1008 |
4.5507 |
4.1503 |
2.1881 |
2.1798 |
2.1845 |
5.8769 |
4.7522 |
5.0860 |
C4 |
2.5302 |
1.5073 |
3.9419 |
| 4.8761 |
1.5363 |
2.7525 |
2.2205 |
4.5507 |
4.1503 |
1.1026 |
1.1008 |
5.8769 |
4.7522 |
5.0860 |
2.1881 |
2.1798 |
2.1845 |
C5 |
2.5268 |
3.5899 |
1.5363 |
4.8761 |
| 6.0610 |
2.8694 |
3.8565 |
2.1643 |
2.1731 |
5.2763 |
4.9309 |
1.0986 |
1.0982 |
1.0991 |
6.9797 |
6.0603 |
6.3269 |
C6 |
3.5899 |
2.5268 |
4.8761 |
1.5363 |
6.0610 |
| 3.8565 |
2.8694 |
5.2763 |
4.9309 |
2.1643 |
2.1731 |
6.9797 |
6.0603 |
6.3269 |
1.0986 |
1.0982 |
1.0991 |
H7 |
1.0967 |
2.1071 |
2.2205 |
2.7525 |
2.8694 |
3.8565 |
| 3.0782 |
2.5711 |
3.1044 |
3.5047 |
2.4018 |
3.8749 |
3.2208 |
2.6867 |
4.6129 |
3.7323 |
4.5155 |
H8 |
2.1071 |
1.0967 |
2.7525 |
2.2205 |
3.8565 |
2.8694 |
3.0782 |
| 3.5047 |
2.4018 |
2.5711 |
3.1044 |
4.6129 |
3.7323 |
4.5155 |
3.8749 |
3.2208 |
2.6867 |
H9 |
2.1444 |
3.2345 |
1.1026 |
4.5507 |
2.1643 |
5.2763 |
2.5711 |
3.5047 |
| 1.7668 |
5.3209 |
4.6586 |
2.4985 |
3.0813 |
2.5303 |
6.2825 |
4.9221 |
5.5339 |
H10 |
2.1409 |
2.6438 |
1.1008 |
4.1503 |
2.1731 |
4.9309 |
3.1044 |
2.4018 |
1.7668 |
| 4.6586 |
4.6191 |
2.5227 |
2.5242 |
3.0909 |
5.9883 |
4.8849 |
4.8974 |
H11 |
3.2345 |
2.1444 |
4.5507 |
1.1026 |
5.2763 |
2.1643 |
3.5047 |
2.5711 |
5.3209 |
4.6586 |
| 1.7668 |
6.2825 |
4.9221 |
5.5339 |
2.4985 |
3.0813 |
2.5303 |
H12 |
2.6438 |
2.1409 |
4.1503 |
1.1008 |
4.9309 |
2.1731 |
2.4018 |
3.1044 |
4.6586 |
4.6191 |
1.7668 |
| 5.9883 |
4.8849 |
4.8974 |
2.5227 |
2.5242 |
3.0909 |
H13 |
3.4818 |
4.5097 |
2.1881 |
5.8769 |
1.0986 |
6.9797 |
3.8749 |
4.6129 |
2.4985 |
2.5227 |
6.2825 |
5.9883 |
| 1.7808 |
1.7773 |
7.9443 |
6.9246 |
7.1601 |
H14 |
2.7961 |
3.5570 |
2.1798 |
4.7522 |
1.0982 |
6.0603 |
3.2208 |
3.7323 |
3.0813 |
2.5242 |
4.9221 |
4.8849 |
1.7808 |
| 1.7758 |
6.9246 |
6.2555 |
6.2676 |
H15 |
2.7848 |
4.0025 |
2.1845 |
5.0860 |
1.0991 |
6.3269 |
2.6867 |
4.5155 |
2.5303 |
3.0909 |
5.5339 |
4.8974 |
1.7773 |
1.7758 |
| 7.1601 |
6.2676 |
6.7632 |
H16 |
4.5097 |
3.4818 |
5.8769 |
2.1881 |
6.9797 |
1.0986 |
4.6129 |
3.8749 |
6.2825 |
5.9883 |
2.4985 |
2.5227 |
7.9443 |
6.9246 |
7.1601 |
| 1.7808 |
1.7773 |
H17 |
3.5570 |
2.7961 |
4.7522 |
2.1798 |
6.0603 |
1.0982 |
3.7323 |
3.2208 |
4.9221 |
4.8849 |
3.0813 |
2.5242 |
6.9246 |
6.2555 |
6.2676 |
1.7808 |
| 1.7758 |
H18 |
4.0025 |
2.7848 |
5.0860 |
2.1845 |
6.3269 |
1.0991 |
4.5155 |
2.6867 |
5.5339 |
4.8974 |
2.5303 |
3.0909 |
7.1601 |
6.2676 |
6.7632 |
1.7773 |
1.7758 |
|
Maximum atom distance is 7.9443Å
between atoms H13 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.