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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 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
HSEh1PBE/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.4762 |
0.9411 |
-0.0768 |
|
-2.4822 |
0.9270 |
-0.0502 |
| C2 |
1.9898 |
-0.4712 |
-0.1393 |
|
-1.9872 |
-0.4806 |
-0.1439 |
| C3 |
0.7679 |
-0.9280 |
0.1355 |
|
-0.7618 |
-0.9355 |
0.1179 |
| C4 |
-0.4369 |
-0.1451 |
0.5552 |
|
0.4393 |
-0.1541 |
0.5509 |
| C5 |
-1.5845 |
-0.2493 |
-0.4517 |
|
1.5847 |
-0.2298 |
-0.4612 |
| C6 |
-2.8290 |
0.5071 |
-0.0103 |
|
2.8257 |
0.5249 |
-0.0071 |
| H7 |
1.6995 |
1.6498 |
0.2144 |
|
-1.7091 |
1.6342 |
0.2539 |
| H8 |
3.3002 |
1.0378 |
0.6391 |
|
-3.3047 |
1.0034 |
0.6697 |
| H9 |
2.8712 |
1.2598 |
-1.0479 |
|
-2.8819 |
1.2637 |
-1.0132 |
| H10 |
2.7393 |
-1.2016 |
-0.4438 |
|
-2.7330 |
-1.2090 |
-0.4618 |
| H11 |
0.6006 |
-2.0009 |
0.0325 |
|
-0.5881 |
-2.0049 |
-0.0083 |
| H12 |
-0.1889 |
0.9094 |
0.7133 |
|
0.1853 |
0.8952 |
0.7319 |
| H13 |
-0.7889 |
-0.5218 |
1.5261 |
|
0.7964 |
-0.5491 |
1.5126 |
| H14 |
-1.2410 |
0.1276 |
-1.4220 |
|
1.2362 |
0.1654 |
-1.4223 |
| H15 |
-1.8312 |
-1.3065 |
-0.6098 |
|
1.8375 |
-1.2818 |
-0.6422 |
| H16 |
-3.6350 |
0.4187 |
-0.7440 |
|
3.6302 |
0.4571 |
-0.7447 |
| H17 |
-3.2079 |
0.1269 |
0.9440 |
|
3.2097 |
0.1270 |
0.9378 |
| H18 |
-2.6198 |
1.5734 |
0.1223 |
|
2.6103 |
1.5869 |
0.1485 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.4951 |
2.5411 |
3.1726 |
4.2482 |
5.3234 |
1.0910 |
1.0958 |
1.0956 |
2.1897 |
3.4908 |
2.7800 |
3.9206 |
4.0360 |
4.8877 |
6.1697 |
5.8322 |
5.1390 |
| C2 |
1.4951 |
|
1.3331 |
2.5451 |
3.5947 |
4.9187 |
2.1698 |
2.1448 |
2.1445 |
1.0899 |
2.0735 |
2.7166 |
3.2400 |
3.5273 |
3.9394 |
5.7267 |
5.3429 |
5.0495 |
| C3 |
2.5411 |
1.3331 |
|
1.4969 |
2.5178 |
3.8754 |
2.7421 |
3.2451 |
3.2574 |
2.0728 |
1.0907 |
2.1507 |
2.1266 |
2.7525 |
2.7302 |
4.6875 |
4.1921 |
4.2112 |
| C4 |
3.1726 |
2.5451 |
1.4969 |
|
1.5303 |
2.5431 |
2.8110 |
3.9207 |
3.9353 |
3.4931 |
2.1894 |
1.0947 |
1.0993 |
2.1518 |
2.1564 |
3.4977 |
2.8113 |
2.8118 |
| C5 |
4.2482 |
3.5947 |
2.5178 |
1.5303 |
|
1.5218 |
3.8516 |
5.1678 |
4.7419 |
4.4274 |
2.8420 |
2.1557 |
2.1492 |
1.0961 |
1.0971 |
2.1763 |
2.1737 |
2.1734 |
| C6 |
5.3234 |
4.9187 |
3.8754 |
2.5431 |
1.5218 |
| 4.6759 |
6.1863 |
5.8425 |
5.8406 |
4.2490 |
2.7668 |
2.7533 |
2.1584 |
2.1550 |
1.0935 |
1.0948 |
1.0947 |
| H7 |
1.0910 |
2.1698 |
2.7421 |
2.8110 |
3.8516 |
4.6759 |
| 1.7655 |
1.7659 |
3.1056 |
3.8169 |
2.0889 |
3.5537 |
3.6935 |
4.6781 |
5.5580 |
5.1898 |
4.3210 |
| H8 |
1.0958 |
2.1448 |
3.2451 |
3.9207 |
5.1678 |
6.1863 |
1.7655 |
| 1.7547 |
2.5499 |
4.1097 |
3.4923 |
4.4654 |
5.0694 |
5.7781 |
7.0988 |
6.5786 |
5.9666 |
| H9 |
1.0956 |
2.1445 |
3.2574 |
3.9353 |
4.7419 |
5.8425 |
1.7659 |
1.7547 |
| 2.5379 |
4.1177 |
3.5481 |
4.8162 |
4.2816 |
5.3750 |
6.5674 |
6.4966 |
5.6230 |
| H10 |
2.1897 |
1.0899 |
2.0728 |
3.4931 |
4.4274 |
5.8406 |
3.1056 |
2.5499 |
2.5379 |
| 2.3323 |
3.7907 |
4.0976 |
4.3088 |
4.5747 |
6.5838 |
6.2497 |
6.0614 |
| H11 |
3.4908 |
2.0735 |
1.0907 |
2.1894 |
2.8420 |
4.2490 |
3.8169 |
4.1097 |
4.1177 |
2.3323 |
| 3.0914 |
2.5198 |
3.1682 |
2.6093 |
4.9394 |
4.4568 |
4.8120 |
| H12 |
2.7800 |
2.7166 |
2.1507 |
1.0947 |
2.1557 |
2.7668 |
2.0889 |
3.4923 |
3.5481 |
3.7907 |
3.0914 |
| 1.7518 |
2.5055 |
3.0590 |
3.7735 |
3.1272 |
2.5883 |
| H13 |
3.9206 |
3.2400 |
2.1266 |
1.0993 |
2.1492 |
2.7533 |
3.5537 |
4.4654 |
4.8162 |
4.0976 |
2.5198 |
1.7518 |
| 3.0524 |
2.5028 |
3.7600 |
2.5712 |
3.1166 |
| H14 |
4.0360 |
3.5273 |
2.7525 |
2.1518 |
1.0961 |
2.1584 |
3.6935 |
5.0694 |
4.2816 |
4.3088 |
3.1682 |
2.5055 |
3.0524 |
| 1.7506 |
2.5051 |
3.0768 |
2.5252 |
| H15 |
4.8877 |
3.9394 |
2.7302 |
2.1564 |
1.0971 |
2.1550 |
4.6781 |
5.7781 |
5.3750 |
4.5747 |
2.6093 |
3.0590 |
2.5028 |
1.7506 |
| 2.4996 |
2.5227 |
3.0744 |
| H16 |
6.1697 |
5.7267 |
4.6875 |
3.4977 |
2.1763 |
1.0935 |
5.5580 |
7.0988 |
6.5674 |
6.5838 |
4.9394 |
3.7735 |
3.7600 |
2.5051 |
2.4996 |
| 1.7654 |
1.7648 |
| H17 |
5.8322 |
5.3429 |
4.1921 |
2.8113 |
2.1737 |
1.0948 |
5.1898 |
6.5786 |
6.4966 |
6.2497 |
4.4568 |
3.1272 |
2.5712 |
3.0768 |
2.5227 |
1.7654 |
| 1.7645 |
| H18 |
5.1390 |
5.0495 |
4.2112 |
2.8118 |
2.1734 |
1.0947 |
4.3210 |
5.9666 |
5.6230 |
6.0614 |
4.8120 |
2.5883 |
3.1166 |
2.5252 |
3.0744 |
1.7648 |
1.7645 |
|
Maximum atom distance is 7.0988Å
between atoms H8 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
127.830 |
|
C2 |
C3 |
C4 |
128.045 |
|
C3 |
C4 |
C5 |
112.550 |
|
C4 |
C5 |
C6 |
112.864 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
114.896 |
|
C2 |
C1 |
H7 |
113.149 |
|
C2 |
C1 |
H8 |
110.815 |
|
C2 |
C1 |
H9 |
110.794 |
|
C2 |
C3 |
H11 |
117.272 |
|
C3 |
C2 |
H10 |
117.273 |
|
C3 |
C4 |
H12 |
111.223 |
|
C3 |
C4 |
H13 |
109.033 |
|
C4 |
C3 |
H11 |
114.676 |
|
C4 |
C5 |
H14 |
108.910 |
|
C4 |
C5 |
H15 |
109.213 |
|
C5 |
C4 |
H12 |
109.296 |
|
C5 |
C4 |
H13 |
108.521 |
|
C5 |
C6 |
H16 |
111.590 |
|
C5 |
C6 |
H17 |
111.302 |
|
C5 |
C6 |
H18 |
111.286 |
|
C6 |
C5 |
H14 |
110.009 |
|
C6 |
C5 |
H15 |
109.685 |
|
H7 |
C1 |
H8 |
107.671 |
|
H7 |
C1 |
H9 |
107.715 |
|
H8 |
C1 |
H9 |
106.397 |
|
H12 |
C4 |
H13 |
105.969 |
|
H14 |
C5 |
H16 |
94.063 |
|
H16 |
C6 |
H17 |
107.554 |
|
H16 |
C6 |
H18 |
107.506 |
|
H17 |
C6 |
H18 |
107.390 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.