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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
PBEPBE/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
3.0891 |
-0.1647 |
-0.4378 |
|
-3.0880 |
-0.1155 |
0.4606 |
| C2 |
2.0379 |
-0.2125 |
0.3855 |
|
-2.0382 |
-0.2605 |
-0.3530 |
| C3 |
0.7747 |
0.5805 |
0.2276 |
|
-0.7762 |
0.5476 |
-0.2943 |
| C4 |
-0.4750 |
-0.3032 |
0.0807 |
|
0.4754 |
-0.3099 |
-0.0445 |
| C5 |
-1.7729 |
0.5017 |
-0.0223 |
|
1.7720 |
0.5034 |
-0.0419 |
| C6 |
-3.0141 |
-0.3799 |
-0.1714 |
|
3.0151 |
-0.3518 |
0.2099 |
| H7 |
3.0994 |
0.4916 |
-1.3112 |
|
-3.0979 |
0.6412 |
1.2487 |
| H8 |
3.9764 |
-0.7758 |
-0.2693 |
|
-3.9746 |
-0.7439 |
0.3688 |
| H9 |
2.0715 |
-0.8892 |
1.2474 |
|
-2.0722 |
-1.0362 |
-1.1270 |
| H10 |
0.6412 |
1.2283 |
1.1124 |
|
-0.6454 |
1.0843 |
-1.2510 |
| H11 |
0.8638 |
1.2495 |
-0.6434 |
|
-0.8649 |
1.3165 |
0.4899 |
| H12 |
-0.3624 |
-0.9393 |
-0.8125 |
|
0.3655 |
-0.8340 |
0.9191 |
| H13 |
-0.5389 |
-0.9906 |
0.9413 |
|
0.5390 |
-1.0960 |
-0.8162 |
| H14 |
-1.8764 |
1.1375 |
0.8726 |
|
1.8727 |
1.0269 |
-1.0071 |
| H15 |
-1.7048 |
1.1907 |
-0.8803 |
|
1.7043 |
1.2907 |
0.7270 |
| H16 |
-3.9292 |
0.2240 |
-0.2448 |
|
3.9292 |
0.2580 |
0.2081 |
| H17 |
-2.9517 |
-1.0035 |
-1.0753 |
|
2.9554 |
-0.8620 |
1.1824 |
| H18 |
-3.1271 |
-1.0550 |
0.6896 |
|
3.1278 |
-1.1256 |
-0.5638 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3361 |
2.5208 |
3.6043 |
4.9250 |
6.1128 |
1.0926 |
1.0905 |
2.0976 |
3.2149 |
2.6446 |
3.5571 |
3.9682 |
5.2980 |
5.0015 |
7.0317 |
6.1320 |
6.3801 |
| C2 |
1.3361 |
|
1.4997 |
2.5329 |
3.8984 |
5.0853 |
2.1217 |
2.1223 |
1.0963 |
2.1343 |
2.1388 |
2.7793 |
2.7485 |
4.1690 |
4.1927 |
6.0161 |
5.2588 |
5.2421 |
| C3 |
2.5208 |
1.4997 |
|
1.5376 |
2.5610 |
3.9290 |
2.7893 |
3.5125 |
2.2094 |
1.1047 |
1.1019 |
2.1644 |
2.1688 |
2.7847 |
2.7835 |
4.7410 |
4.2536 |
4.2559 |
| C4 |
3.6043 |
2.5329 |
1.5376 |
|
1.5306 |
2.5527 |
3.9174 |
4.4901 |
2.8617 |
2.1578 |
2.1743 |
1.1024 |
1.1034 |
2.1602 |
2.1604 |
3.5093 |
2.8215 |
2.8231 |
| C5 |
4.9250 |
3.8984 |
2.5610 |
1.5306 |
|
1.5297 |
5.0399 |
5.8947 |
4.2809 |
2.7647 |
2.8101 |
2.1657 |
2.1629 |
1.1027 |
1.1025 |
2.1855 |
2.1826 |
2.1827 |
| C6 |
6.1128 |
5.0853 |
3.9290 |
2.5527 |
1.5297 |
| 6.2797 |
7.0024 |
5.3043 |
4.1947 |
4.2327 |
2.7849 |
2.7817 |
2.1649 |
2.1641 |
1.0988 |
1.0999 |
1.1000 |
| H7 |
1.0926 |
2.1217 |
2.7893 |
3.9174 |
5.0399 |
6.2797 |
| 1.8604 |
3.0838 |
3.5298 |
2.4532 |
3.7789 |
4.5287 |
5.4722 |
4.8740 |
7.1141 |
6.2376 |
6.7206 |
| H8 |
1.0905 |
2.1223 |
3.5125 |
4.4901 |
5.8947 |
7.0024 |
1.8604 |
| 2.4376 |
4.1291 |
3.7323 |
4.3757 |
4.6798 |
6.2626 |
6.0430 |
7.9687 |
6.9786 |
7.1734 |
| H9 |
2.0976 |
1.0963 |
2.2094 |
2.8617 |
4.2809 |
5.3043 |
3.0838 |
2.4376 |
| 2.5589 |
3.0996 |
3.1890 |
2.6303 |
4.4535 |
4.8077 |
6.2829 |
5.5354 |
5.2311 |
| H10 |
3.2149 |
2.1343 |
1.1047 |
2.1578 |
2.7647 |
4.1947 |
3.5298 |
4.1291 |
2.5589 |
| 1.7700 |
3.0678 |
2.5191 |
2.5306 |
3.0784 |
4.8723 |
4.7619 |
4.4264 |
| H11 |
2.6446 |
2.1388 |
1.1019 |
2.1743 |
2.8101 |
4.2327 |
2.4532 |
3.7323 |
3.0996 |
1.7700 |
| 2.5145 |
3.0817 |
3.1336 |
2.5802 |
4.9177 |
4.4520 |
4.7974 |
| H12 |
3.5571 |
2.7793 |
2.1644 |
1.1024 |
2.1657 |
2.7849 |
3.7789 |
4.3757 |
3.1890 |
3.0678 |
2.5145 |
| 1.7635 |
3.0733 |
2.5187 |
3.7945 |
2.6034 |
3.1486 |
| H13 |
3.9682 |
2.7485 |
2.1688 |
1.1034 |
2.1629 |
2.7817 |
4.5287 |
4.6798 |
2.6303 |
2.5191 |
3.0817 |
1.7635 |
| 2.5144 |
3.0718 |
3.7916 |
3.1446 |
2.6012 |
| H14 |
5.2980 |
4.1690 |
2.7847 |
2.1602 |
1.1027 |
2.1649 |
5.4722 |
6.2626 |
4.4535 |
2.5306 |
3.1336 |
3.0733 |
2.5144 |
| 1.7621 |
2.5094 |
3.0878 |
2.5308 |
| H15 |
5.0015 |
4.1927 |
2.7835 |
2.1604 |
1.1025 |
2.1641 |
4.8740 |
6.0430 |
4.8077 |
3.0784 |
2.5802 |
2.5187 |
3.0718 |
1.7621 |
| 2.5072 |
2.5312 |
3.0872 |
| H16 |
7.0317 |
6.0161 |
4.7410 |
3.5093 |
2.1855 |
1.0988 |
7.1141 |
7.9687 |
6.2829 |
4.8723 |
4.9177 |
3.7945 |
3.7916 |
2.5094 |
2.5072 |
| 1.7754 |
1.7755 |
| H17 |
6.1320 |
5.2588 |
4.2536 |
2.8215 |
2.1826 |
1.0999 |
6.2376 |
6.9786 |
5.5354 |
4.7619 |
4.4520 |
2.6034 |
3.1446 |
3.0878 |
2.5312 |
1.7754 |
| 1.7744 |
| H18 |
6.3801 |
5.2421 |
4.2559 |
2.8231 |
2.1827 |
1.1000 |
6.7206 |
7.1734 |
5.2311 |
4.4264 |
4.7974 |
3.1486 |
2.6012 |
2.5308 |
3.0872 |
1.7755 |
1.7744 |
|
Maximum atom distance is 7.9687Å
between atoms H8 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.374 |
|
C2 |
C3 |
C4 |
113.000 |
|
C3 |
C4 |
C5 |
113.167 |
|
C4 |
C5 |
C6 |
113.052 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
118.838 |
|
C2 |
C1 |
H7 |
121.433 |
|
C2 |
C1 |
H8 |
121.669 |
|
C2 |
C3 |
H10 |
109.120 |
|
C2 |
C3 |
H11 |
109.641 |
|
C3 |
C2 |
H9 |
115.783 |
|
C3 |
C4 |
H12 |
109.027 |
|
C3 |
C4 |
H13 |
109.305 |
|
C4 |
C3 |
H10 |
108.380 |
|
C4 |
C3 |
H11 |
109.819 |
|
C4 |
C5 |
H14 |
109.159 |
|
C4 |
C5 |
H15 |
109.188 |
|
C5 |
C4 |
H12 |
109.609 |
|
C5 |
C4 |
H13 |
109.328 |
|
C5 |
C6 |
H16 |
111.442 |
|
C5 |
C6 |
H17 |
111.147 |
|
C5 |
C6 |
H18 |
111.150 |
|
C6 |
C5 |
H14 |
109.585 |
|
C6 |
C5 |
H15 |
109.534 |
|
H7 |
C1 |
H8 |
116.898 |
|
H10 |
C3 |
H11 |
106.672 |
|
H12 |
C4 |
H13 |
106.165 |
|
H14 |
C5 |
H15 |
106.084 |
|
H16 |
C6 |
H17 |
107.694 |
|
H16 |
C6 |
H18 |
107.699 |
|
H17 |
C6 |
H18 |
107.524 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.