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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 (hex-1-ene)
1A' CS
1910171554
InChI=1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3 INChIKey=LIKMAJRDDDTEIG-UHFFFAOYSA-N
mPW1PW91/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
3.0767 |
-0.1610 |
-0.4343 |
|
-3.0772 |
-0.2163 |
-0.4061 |
| C2 |
2.0301 |
-0.2165 |
0.3799 |
|
-2.0290 |
-0.1731 |
0.4069 |
| C3 |
0.7714 |
0.5779 |
0.2303 |
|
-0.7721 |
0.5999 |
0.1616 |
| C4 |
-0.4727 |
-0.3018 |
0.0784 |
|
0.4734 |
-0.2896 |
0.1128 |
| C5 |
-1.7658 |
0.5003 |
-0.0225 |
|
1.7649 |
0.4969 |
-0.0852 |
| C6 |
-3.0025 |
-0.3777 |
-0.1705 |
|
3.0029 |
-0.3905 |
-0.1303 |
| H7 |
3.0918 |
0.5013 |
-1.2946 |
|
-3.0950 |
0.3392 |
-1.3389 |
| H8 |
3.9591 |
-0.7697 |
-0.2732 |
|
-3.9582 |
-0.8029 |
-0.1722 |
| H9 |
2.0591 |
-0.8973 |
1.2300 |
|
-2.0553 |
-0.7483 |
1.3318 |
| H10 |
0.6394 |
1.2182 |
1.1133 |
|
-0.6396 |
1.3407 |
0.9621 |
| H11 |
0.8591 |
1.2493 |
-0.6310 |
|
-0.8624 |
1.1642 |
-0.7730 |
| H12 |
-0.3591 |
-0.9328 |
-0.8109 |
|
0.3593 |
-1.0219 |
-0.6952 |
| H13 |
-0.5369 |
-0.9894 |
0.9313 |
|
0.5403 |
-0.8711 |
1.0410 |
| H14 |
-1.8683 |
1.1326 |
0.8677 |
|
1.8678 |
1.2305 |
0.7235 |
| H15 |
-1.6992 |
1.1873 |
-0.8746 |
|
1.6955 |
1.0778 |
-1.0126 |
| H16 |
-3.9135 |
0.2221 |
-0.2421 |
|
3.9126 |
0.1980 |
-0.2744 |
| H17 |
-2.9411 |
-0.9977 |
-1.0699 |
|
2.9410 |
-1.1129 |
-0.9497 |
| H18 |
-3.1136 |
-1.0503 |
0.6853 |
|
3.1167 |
-0.9567 |
0.7990 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3272 |
2.5104 |
3.5890 |
4.9048 |
6.0888 |
1.0858 |
1.0840 |
2.0851 |
3.1996 |
2.6355 |
3.5415 |
3.9509 |
5.2747 |
4.9821 |
7.0033 |
6.1088 |
6.3534 |
| C2 |
1.3272 |
|
1.4959 |
2.5223 |
3.8839 |
5.0652 |
2.1087 |
2.1104 |
1.0895 |
2.1285 |
2.1312 |
2.7639 |
2.7370 |
4.1540 |
4.1776 |
5.9921 |
5.2369 |
5.2198 |
| C3 |
2.5104 |
1.4959 |
|
1.5313 |
2.5510 |
3.9136 |
2.7777 |
3.4973 |
2.1986 |
1.0986 |
1.0956 |
2.1551 |
2.1586 |
2.7717 |
2.7742 |
4.7221 |
4.2374 |
4.2370 |
| C4 |
3.5890 |
2.5223 |
1.5313 |
|
1.5251 |
2.5432 |
3.9033 |
4.4703 |
2.8444 |
2.1490 |
2.1639 |
1.0964 |
1.0974 |
2.1514 |
2.1518 |
3.4952 |
2.8099 |
2.8113 |
| C5 |
4.9048 |
3.8839 |
2.5510 |
1.5251 |
|
1.5239 |
5.0214 |
5.8695 |
4.2606 |
2.7551 |
2.7966 |
2.1574 |
2.1539 |
1.0967 |
1.0966 |
2.1767 |
2.1731 |
2.1731 |
| C6 |
6.0888 |
5.0652 |
3.9136 |
2.5432 |
1.5239 |
| 6.2592 |
6.9735 |
5.2775 |
4.1784 |
4.2156 |
2.7760 |
2.7690 |
2.1553 |
2.1549 |
1.0930 |
1.0941 |
1.0941 |
| H7 |
1.0858 |
2.1087 |
2.7777 |
3.9033 |
5.0214 |
6.2592 |
| 1.8469 |
3.0653 |
3.5109 |
2.4464 |
3.7682 |
4.5105 |
5.4477 |
4.8581 |
7.0894 |
6.2204 |
6.6959 |
| H8 |
1.0840 |
2.1104 |
3.4973 |
4.4703 |
5.8695 |
6.9735 |
1.8469 |
| 2.4261 |
4.1103 |
3.7168 |
4.3546 |
4.6598 |
6.2354 |
6.0174 |
7.9349 |
6.9498 |
7.1430 |
| H9 |
2.0851 |
1.0895 |
2.1986 |
2.8444 |
4.2606 |
5.2775 |
3.0653 |
2.4261 |
| 2.5504 |
3.0840 |
3.1646 |
2.6148 |
4.4359 |
4.7854 |
6.2524 |
5.5047 |
5.2036 |
| H10 |
3.1996 |
2.1285 |
1.0986 |
2.1490 |
2.7551 |
4.1784 |
3.5109 |
4.1103 |
2.5504 |
| 1.7583 |
3.0539 |
2.5081 |
2.5212 |
3.0695 |
4.8536 |
4.7430 |
4.4062 |
| H11 |
2.6355 |
2.1312 |
1.0956 |
2.1639 |
2.7966 |
4.2156 |
2.4464 |
3.7168 |
3.0840 |
1.7583 |
| 2.5056 |
3.0661 |
3.1142 |
2.5706 |
4.8973 |
4.4365 |
4.7753 |
| H12 |
3.5415 |
2.7639 |
2.1551 |
1.0964 |
2.1574 |
2.7760 |
3.7682 |
4.3546 |
3.1646 |
3.0539 |
2.5056 |
| 1.7522 |
3.0597 |
2.5090 |
3.7804 |
2.5958 |
3.1369 |
| H13 |
3.9509 |
2.7370 |
2.1586 |
1.0974 |
2.1539 |
2.7690 |
4.5105 |
4.6598 |
2.6148 |
2.5081 |
3.0661 |
1.7522 |
| 2.5060 |
3.0579 |
3.7743 |
3.1280 |
2.5892 |
| H14 |
5.2747 |
4.1540 |
2.7717 |
2.1514 |
1.0967 |
2.1553 |
5.4477 |
6.2354 |
4.4359 |
2.5212 |
3.1142 |
3.0597 |
2.5060 |
| 1.7513 |
2.4987 |
3.0730 |
2.5198 |
| H15 |
4.9821 |
4.1776 |
2.7742 |
2.1518 |
1.0966 |
2.1549 |
4.8581 |
6.0174 |
4.7854 |
3.0695 |
2.5706 |
2.5090 |
3.0579 |
1.7513 |
| 2.4969 |
2.5208 |
3.0726 |
| H16 |
7.0033 |
5.9921 |
4.7221 |
3.4952 |
2.1767 |
1.0930 |
7.0894 |
7.9349 |
6.2524 |
4.8536 |
4.8973 |
3.7804 |
3.7743 |
2.4987 |
2.4969 |
| 1.7660 |
1.7660 |
| H17 |
6.1088 |
5.2369 |
4.2374 |
2.8099 |
2.1731 |
1.0941 |
6.2204 |
6.9498 |
5.5047 |
4.7430 |
4.4365 |
2.5958 |
3.1280 |
3.0730 |
2.5208 |
1.7660 |
| 1.7644 |
| H18 |
6.3534 |
5.2198 |
4.2370 |
2.8113 |
2.1731 |
1.0941 |
6.6959 |
7.1430 |
5.2036 |
4.4062 |
4.7753 |
3.1369 |
2.5892 |
2.5198 |
3.0726 |
1.7660 |
1.7644 |
|
Maximum atom distance is 7.9349Å
between atoms H8 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.449 |
|
C2 |
C3 |
C4 |
112.857 |
|
C3 |
C4 |
C5 |
113.160 |
|
C4 |
C5 |
C6 |
113.047 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
118.935 |
|
C2 |
C1 |
H7 |
121.502 |
|
C2 |
C1 |
H8 |
121.823 |
|
C2 |
C3 |
H10 |
109.284 |
|
C2 |
C3 |
H11 |
109.679 |
|
C3 |
C2 |
H9 |
115.613 |
|
C3 |
C4 |
H12 |
109.083 |
|
C3 |
C4 |
H13 |
109.296 |
|
C4 |
C3 |
H10 |
108.476 |
|
C4 |
C3 |
H11 |
109.820 |
|
C4 |
C5 |
H14 |
109.195 |
|
C4 |
C5 |
H15 |
109.237 |
|
C5 |
C4 |
H12 |
109.687 |
|
C5 |
C4 |
H13 |
109.353 |
|
C5 |
C6 |
H16 |
111.501 |
|
C5 |
C6 |
H17 |
111.144 |
|
C5 |
C6 |
H18 |
111.141 |
|
C6 |
C5 |
H14 |
109.581 |
|
C6 |
C5 |
H15 |
109.561 |
|
H7 |
C1 |
H8 |
116.675 |
|
H10 |
C3 |
H11 |
106.517 |
|
H12 |
C4 |
H13 |
106.013 |
|
H14 |
C5 |
H15 |
105.975 |
|
H16 |
C6 |
H17 |
107.693 |
|
H16 |
C6 |
H18 |
107.694 |
|
H17 |
C6 |
H18 |
107.478 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.