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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)-3-methylpent-2-ene)
1A C1
1910171554
InChI=1S/C6H12/c1-4-6(3)5-2/h4H,5H2,1-3H3/b6-4- INChIKey=BEQGRRJLJLVQAQ-XQRVVYSFSA-N
MP3/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5419 |
-1.3952 |
-0.4516 |
|
-1.5066 |
-1.4360 |
-0.4428 |
| H2 |
2.1895 |
-0.7490 |
-1.0527 |
|
-2.1713 |
-0.8093 |
-1.0458 |
| H3 |
2.1582 |
-2.2010 |
-0.0399 |
|
-2.1016 |
-2.2553 |
-0.0265 |
| H4 |
0.7980 |
-1.8384 |
-1.1208 |
|
-0.7526 |
-1.8633 |
-1.1111 |
| C5 |
0.8526 |
-0.6012 |
0.6669 |
|
-0.8361 |
-0.6196 |
0.6710 |
| H6 |
1.6131 |
-0.2161 |
1.3584 |
|
-1.6052 |
-0.2507 |
1.3619 |
| H7 |
0.2208 |
-1.2743 |
1.2544 |
|
-0.1865 |
-1.2737 |
1.2605 |
| C8 |
0.8245 |
1.8386 |
-0.0897 |
|
-0.8711 |
1.8166 |
-0.0968 |
| H9 |
0.1994 |
2.6177 |
-0.5351 |
|
-0.2666 |
2.6093 |
-0.5467 |
| H10 |
1.2296 |
2.2208 |
0.8555 |
|
-1.2844 |
2.1927 |
0.8473 |
| H11 |
1.6788 |
1.6660 |
-0.7558 |
|
-1.7217 |
1.6193 |
-0.7608 |
| C12 |
-2.1774 |
-0.6843 |
-0.0146 |
|
2.1940 |
-0.6288 |
-0.0149 |
| H13 |
-3.0104 |
-0.4545 |
0.6603 |
|
3.0219 |
-0.3749 |
0.6576 |
| H14 |
-2.6158 |
-0.9507 |
-0.9836 |
|
2.6377 |
-0.8884 |
-0.9833 |
| H15 |
-1.6642 |
-1.5677 |
0.3712 |
|
1.7040 |
-1.5232 |
0.3758 |
| C16 |
0.0443 |
0.5655 |
0.1368 |
|
-0.0585 |
0.5648 |
0.1343 |
| C17 |
-1.2623 |
0.5011 |
-0.1578 |
|
1.2490 |
0.5323 |
-0.1621 |
| H18 |
-1.7389 |
1.3996 |
-0.5520 |
|
1.7019 |
1.4408 |
-0.5611 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
H11 |
C12 |
H13 |
H14 |
H15 |
C16 |
C17 |
H18 |
| C1 |
|
1.0947 |
1.0949 |
1.0943 |
1.5351 |
2.1613 |
2.1610 |
3.3321 |
4.2323 |
3.8576 |
3.0793 |
3.8117 |
4.7795 |
4.2151 |
3.3144 |
2.5364 |
3.3979 |
4.3109 |
| H2 |
1.0947 |
| 1.7706 |
1.7686 |
2.1832 |
2.5357 |
3.0780 |
3.0800 |
3.9450 |
3.6582 |
2.4862 |
4.4890 |
5.4827 |
4.8101 |
4.1891 |
2.7830 |
3.7788 |
4.5055 |
| H3 |
1.0949 |
1.7706 |
| 1.7748 |
2.1826 |
2.4884 |
2.5075 |
4.2544 |
5.2251 |
4.6061 |
3.9618 |
4.5933 |
5.5004 |
5.0245 |
3.8962 |
3.4862 |
4.3607 |
5.3305 |
| H4 |
1.0943 |
1.7686 |
1.7748 |
| 2.1748 |
3.0729 |
2.5085 |
3.8190 |
4.5341 |
4.5353 |
3.6318 |
3.3776 |
4.4262 |
3.5300 |
2.8916 |
2.8158 |
3.2628 |
4.1526 |
| C5 |
1.5351 |
2.1832 |
2.1826 |
2.1748 |
|
1.0976 |
1.0943 |
2.5546 |
3.4975 |
2.8533 |
2.8012 |
3.1068 |
3.8658 |
3.8570 |
2.7122 |
1.5151 |
2.5236 |
3.4936 |
| H6 |
2.1613 |
2.5357 |
2.4884 |
3.0729 |
1.0976 |
| 1.7520 |
2.6345 |
3.6897 |
2.5176 |
2.8313 |
4.0586 |
4.6820 |
4.8896 |
3.6799 |
2.1365 |
3.3289 |
4.1829 |
| H7 |
2.1610 |
3.0780 |
2.5075 |
2.5085 |
1.0943 |
1.7520 |
| 3.4440 |
4.2837 |
3.6596 |
3.8486 |
2.7766 |
3.3861 |
3.6276 |
2.1021 |
2.1599 |
2.7104 |
3.7754 |
| C8 |
3.3321 |
3.0800 |
4.2544 |
3.8190 |
2.5546 |
2.6345 |
3.4440 |
|
1.0937 |
1.0971 |
1.0970 |
3.9220 |
4.5307 |
4.5183 |
4.2437 |
1.5102 |
2.4796 |
2.6414 |
| H9 |
4.2323 |
3.9450 |
5.2251 |
4.5341 |
3.4975 |
3.6897 |
4.2837 |
1.0937 |
| 1.7756 |
1.7729 |
4.1015 |
4.6010 |
4.5672 |
4.6702 |
2.1649 |
2.5997 |
2.2892 |
| H10 |
3.8576 |
3.6582 |
4.6061 |
4.5353 |
2.8533 |
2.5176 |
3.6596 |
1.0971 |
1.7756 |
| 1.7624 |
4.5611 |
5.0172 |
5.3129 |
4.7917 |
2.1590 |
3.1928 |
3.3863 |
| H11 |
3.0793 |
2.4862 |
3.9618 |
3.6318 |
2.8012 |
2.8313 |
3.8486 |
1.0970 |
1.7729 |
1.7624 |
| 4.5764 |
5.3377 |
5.0342 |
4.7856 |
2.1632 |
3.2195 |
3.4341 |
| C12 |
3.8117 |
4.4890 |
4.5933 |
3.3776 |
3.1068 |
4.0586 |
2.7766 |
3.9220 |
4.1015 |
4.5611 |
4.5764 |
|
1.0965 |
1.0964 |
1.0921 |
2.5536 |
1.5043 |
2.1963 |
| H13 |
4.7795 |
5.4827 |
5.5004 |
4.4262 |
3.8658 |
4.6820 |
3.3861 |
4.5307 |
4.6010 |
5.0172 |
5.3377 |
1.0965 |
| 1.7619 |
1.7706 |
3.2628 |
2.1537 |
2.5543 |
| H14 |
4.2151 |
4.8101 |
5.0245 |
3.5300 |
3.8570 |
4.8896 |
3.6276 |
4.5183 |
4.5672 |
5.3129 |
5.0342 |
1.0964 |
1.7619 |
| 1.7669 |
3.2604 |
2.1498 |
2.5454 |
| H15 |
3.3144 |
4.1891 |
3.8962 |
2.8916 |
2.7122 |
3.6799 |
2.1021 |
4.2437 |
4.6702 |
4.7917 |
4.7856 |
1.0921 |
1.7706 |
1.7669 |
| 2.7431 |
2.1729 |
3.1085 |
| C16 |
2.5364 |
2.7830 |
3.4862 |
2.8158 |
1.5151 |
2.1365 |
2.1599 |
1.5102 |
2.1649 |
2.1590 |
2.1632 |
2.5536 |
3.2628 |
3.2604 |
2.7431 |
|
1.3410 |
2.0856 |
| C17 |
3.3979 |
3.7788 |
4.3607 |
3.2628 |
2.5236 |
3.3289 |
2.7104 |
2.4796 |
2.5997 |
3.1928 |
3.2195 |
1.5043 |
2.1537 |
2.1498 |
2.1729 |
1.3410 |
|
1.0908 |
| H18 |
4.3109 |
4.5055 |
5.3305 |
4.1526 |
3.4936 |
4.1829 |
3.7754 |
2.6414 |
2.2892 |
3.3863 |
3.4341 |
2.1963 |
2.5543 |
2.5454 |
3.1085 |
2.0856 |
1.0908 |
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Maximum atom distance is 5.5004Å
between atoms H3 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C16 |
112.512 |
|
C5 |
C16 |
C8 |
115.212 |
|
C5 |
C16 |
C17 |
124.038 |
|
C8 |
C16 |
C17 |
120.724 |
|
C12 |
C17 |
C16 |
127.560 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
109.233 |
|
C1 |
C5 |
H7 |
109.403 |
|
H2 |
C1 |
H3 |
107.928 |
|
H2 |
C1 |
H4 |
107.787 |
|
H2 |
C1 |
C5 |
111.127 |
|
H3 |
C1 |
H4 |
108.327 |
|
H3 |
C1 |
C5 |
111.067 |
|
H4 |
C1 |
C5 |
110.480 |
|
H6 |
C5 |
H7 |
106.123 |
|
H6 |
C5 |
C16 |
108.657 |
|
H7 |
C5 |
C16 |
110.698 |
|
H9 |
C8 |
H10 |
108.287 |
|
H9 |
C8 |
H11 |
108.056 |
|
H9 |
C8 |
C16 |
111.485 |
|
H10 |
C8 |
H11 |
106.884 |
|
H10 |
C8 |
C16 |
110.805 |
|
H11 |
C8 |
C16 |
111.148 |
|
C12 |
C17 |
H18 |
114.696 |
|
H13 |
C12 |
H14 |
106.922 |
|
H13 |
C12 |
H15 |
108.004 |
|
H13 |
C12 |
C17 |
110.828 |
|
H14 |
C12 |
H15 |
107.679 |
|
H14 |
C12 |
C17 |
110.519 |
|
H15 |
C12 |
C17 |
112.658 |
|
C16 |
C17 |
H18 |
117.744 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.