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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 ((Z)-hex-2-ene)
1A C1
1910171554
InChI=1S/C6H12/c1-3-5-6-4-2/h3,5H,4,6H2,1-2H3/b5-3- INChIKey=RYPKRALMXUUNKS-HYXAFXHYSA-N
PBEPBE/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.4923 |
0.9418 |
-0.0795 |
|
-2.4984 |
0.9276 |
-0.0527 |
| C2 |
2.0030 |
-0.4752 |
-0.1368 |
|
-2.0004 |
-0.4847 |
-0.1416 |
| C3 |
0.7711 |
-0.9296 |
0.1401 |
|
-0.7649 |
-0.9372 |
0.1223 |
| C4 |
-0.4352 |
-0.1357 |
0.5519 |
|
0.4376 |
-0.1447 |
0.5478 |
| C5 |
-1.5953 |
-0.2507 |
-0.4539 |
|
1.5955 |
-0.2309 |
-0.4634 |
| C6 |
-2.8498 |
0.5042 |
-0.0080 |
|
2.8466 |
0.5222 |
-0.0048 |
| H7 |
1.7095 |
1.6521 |
0.2133 |
|
-1.7192 |
1.6364 |
0.2530 |
| H8 |
3.3220 |
1.0395 |
0.6381 |
|
-3.3266 |
1.0048 |
0.6690 |
| H9 |
2.8875 |
1.2573 |
-1.0576 |
|
-2.8982 |
1.2614 |
-1.0228 |
| H10 |
2.7530 |
-1.2130 |
-0.4399 |
|
-2.7466 |
-1.2206 |
-0.4584 |
| H11 |
0.6005 |
-2.0073 |
0.0405 |
|
-0.5878 |
-2.0115 |
-0.0008 |
| H12 |
-0.1813 |
0.9254 |
0.6944 |
|
0.1775 |
0.9115 |
0.7135 |
| H13 |
-0.7895 |
-0.5015 |
1.5322 |
|
0.7969 |
-0.5291 |
1.5190 |
| H14 |
-1.2563 |
0.1272 |
-1.4312 |
|
1.2515 |
0.1656 |
-1.4315 |
| H15 |
-1.8364 |
-1.3153 |
-0.6062 |
|
1.8429 |
-1.2905 |
-0.6390 |
| H16 |
-3.6617 |
0.4081 |
-0.7421 |
|
3.6570 |
0.4469 |
-0.7430 |
| H17 |
-3.2217 |
0.1214 |
0.9539 |
|
3.2236 |
0.1213 |
0.9477 |
| H18 |
-2.6420 |
1.5766 |
0.1210 |
|
2.6325 |
1.5902 |
0.1476 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5002 |
2.5521 |
3.1828 |
4.2744 |
5.3605 |
1.0968 |
1.1013 |
1.1011 |
2.2002 |
3.5058 |
2.7834 |
3.9308 |
4.0673 |
4.9102 |
6.2126 |
5.8644 |
5.1773 |
| C2 |
1.5002 |
|
1.3419 |
2.5563 |
3.6192 |
4.9523 |
2.1757 |
2.1528 |
2.1521 |
1.0949 |
2.0847 |
2.7247 |
3.2533 |
3.5582 |
3.9582 |
5.7650 |
5.3706 |
5.0845 |
| C3 |
2.5521 |
1.3419 |
|
1.5017 |
2.5325 |
3.8973 |
2.7480 |
3.2608 |
3.2706 |
2.0843 |
1.0957 |
2.1577 |
2.1346 |
2.7742 |
2.7395 |
4.7136 |
4.2083 |
4.2345 |
| C4 |
3.1828 |
2.5563 |
1.5017 |
|
1.5397 |
2.5599 |
2.8126 |
3.9377 |
3.9461 |
3.5084 |
2.1994 |
1.1003 |
1.1046 |
2.1624 |
2.1670 |
3.5186 |
2.8271 |
2.8262 |
| C5 |
4.2744 |
3.6192 |
2.5325 |
1.5397 |
|
1.5305 |
3.8713 |
5.1997 |
4.7680 |
4.4535 |
2.8551 |
2.1682 |
2.1580 |
1.1013 |
1.1022 |
2.1880 |
2.1831 |
2.1829 |
| C6 |
5.3605 |
4.9523 |
3.8973 |
2.5599 |
1.5305 |
| 4.7068 |
6.2286 |
5.8810 |
5.8759 |
4.2679 |
2.7914 |
2.7620 |
2.1696 |
2.1669 |
1.0988 |
1.1001 |
1.0999 |
| H7 |
1.0968 |
2.1757 |
2.7480 |
2.8126 |
3.8713 |
4.7068 |
| 1.7765 |
1.7772 |
3.1183 |
3.8277 |
2.0820 |
3.5528 |
3.7183 |
4.6958 |
5.5956 |
5.2162 |
4.3532 |
| H8 |
1.1013 |
2.1528 |
3.2608 |
3.9377 |
5.1997 |
6.2286 |
1.7765 |
| 1.7640 |
2.5612 |
4.1289 |
3.5057 |
4.4809 |
5.1064 |
5.8054 |
7.1468 |
6.6154 |
6.0104 |
| H9 |
1.1011 |
2.1521 |
3.2706 |
3.9461 |
4.7680 |
5.8810 |
1.7772 |
1.7640 |
| 2.5499 |
4.1345 |
3.5493 |
4.8292 |
4.3113 |
5.3979 |
6.6116 |
6.5314 |
5.6627 |
| H10 |
2.2002 |
1.0949 |
2.0843 |
3.5084 |
4.4535 |
5.8759 |
3.1183 |
2.5612 |
2.5499 |
| 2.3442 |
3.8039 |
4.1163 |
4.3420 |
4.5935 |
6.6233 |
6.2786 |
6.0993 |
| H11 |
3.5058 |
2.0847 |
1.0957 |
2.1994 |
2.8551 |
4.2679 |
3.8277 |
4.1289 |
4.1345 |
2.3442 |
| 3.1048 |
2.5347 |
3.1890 |
2.6145 |
4.9612 |
4.4694 |
4.8337 |
| H12 |
2.7834 |
2.7247 |
2.1577 |
1.1003 |
2.1682 |
2.7914 |
2.0820 |
3.5057 |
3.5493 |
3.8039 |
3.1048 |
| 1.7629 |
2.5121 |
3.0744 |
3.8006 |
3.1556 |
2.6092 |
| H13 |
3.9308 |
3.2533 |
2.1346 |
1.1046 |
2.1580 |
2.7620 |
3.5528 |
4.4809 |
4.8292 |
4.1163 |
2.5347 |
1.7629 |
| 3.0651 |
2.5162 |
3.7749 |
2.5765 |
3.1212 |
| H14 |
4.0673 |
3.5582 |
2.7742 |
2.1624 |
1.1013 |
2.1696 |
3.7183 |
5.1064 |
4.3113 |
4.3420 |
3.1890 |
2.5121 |
3.0651 |
| 1.7601 |
2.5179 |
3.0906 |
2.5358 |
| H15 |
4.9102 |
3.9582 |
2.7395 |
2.1670 |
1.1022 |
2.1669 |
4.6958 |
5.8054 |
5.3979 |
4.5935 |
2.6145 |
3.0744 |
2.5162 |
1.7601 |
| 2.5140 |
2.5332 |
3.0888 |
| H16 |
6.2126 |
5.7650 |
4.7136 |
3.5186 |
2.1880 |
1.0988 |
5.5956 |
7.1468 |
6.6116 |
6.6233 |
4.9612 |
3.8006 |
3.7749 |
2.5179 |
2.5140 |
| 1.7755 |
1.7749 |
| H17 |
5.8644 |
5.3706 |
4.2083 |
2.8271 |
2.1831 |
1.1001 |
5.2162 |
6.6154 |
6.5314 |
6.2786 |
4.4694 |
3.1556 |
2.5765 |
3.0906 |
2.5332 |
1.7755 |
| 1.7741 |
| H18 |
5.1773 |
5.0845 |
4.2345 |
2.8262 |
2.1829 |
1.0999 |
4.3532 |
6.0104 |
5.6627 |
6.0993 |
4.8337 |
2.6092 |
3.1212 |
2.5358 |
3.0888 |
1.7749 |
1.7741 |
|
Maximum atom distance is 7.1468Å
between atoms H8 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
127.695 |
|
C2 |
C3 |
C4 |
127.948 |
|
C3 |
C4 |
C5 |
112.743 |
|
C4 |
C5 |
C6 |
112.980 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
115.064 |
|
C2 |
C1 |
H7 |
112.896 |
|
C2 |
C1 |
H8 |
110.761 |
|
C2 |
C1 |
H9 |
110.717 |
|
C2 |
C3 |
H11 |
117.215 |
|
C3 |
C2 |
H10 |
117.241 |
|
C3 |
C4 |
H12 |
111.100 |
|
C3 |
C4 |
H13 |
109.017 |
|
C4 |
C3 |
H11 |
114.826 |
|
C4 |
C5 |
H14 |
108.794 |
|
C4 |
C5 |
H15 |
109.102 |
|
C5 |
C4 |
H12 |
109.297 |
|
C5 |
C4 |
H13 |
108.262 |
|
C5 |
C6 |
H16 |
111.584 |
|
C5 |
C6 |
H17 |
111.115 |
|
C5 |
C6 |
H18 |
111.109 |
|
C6 |
C5 |
H14 |
109.976 |
|
C6 |
C5 |
H15 |
109.714 |
|
H7 |
C1 |
H8 |
107.838 |
|
H7 |
C1 |
H9 |
107.918 |
|
H8 |
C1 |
H9 |
106.440 |
|
H12 |
C4 |
H13 |
106.169 |
|
H14 |
C5 |
H16 |
94.043 |
|
H16 |
C6 |
H17 |
107.696 |
|
H16 |
C6 |
H18 |
107.652 |
|
H17 |
C6 |
H18 |
107.496 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.