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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 (2,3-dimethylbut-1-ene)
1A' C2
1910171554
InChI=1S/C6H12/c1-5(2)6(3)4/h6H,1H2,2-4H3 INChIKey=OWWIWYDDISJUMY-UHFFFAOYSA-N
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9464 |
-1.7997 |
0.0000 |
|
-1.7339 |
-1.0623 |
0.0000 |
| C2 |
-0.0642 |
-0.8199 |
0.0000 |
|
-0.8139 |
-0.1178 |
0.0000 |
| C3 |
-0.5128 |
0.6305 |
0.0000 |
|
0.6628 |
-0.4704 |
0.0000 |
| C4 |
1.4149 |
-1.1091 |
0.0000 |
|
-1.1994 |
1.3392 |
0.0000 |
| C5 |
-0.0642 |
1.3768 |
1.2608 |
|
1.3781 |
0.0261 |
1.2608 |
| C6 |
-0.0642 |
1.3768 |
-1.2608 |
|
1.3781 |
0.0261 |
-1.2608 |
| H7 |
-0.6456 |
-2.8311 |
0.0000 |
|
-2.7827 |
-0.8297 |
0.0000 |
| H8 |
-2.0035 |
-1.6075 |
0.0000 |
|
-1.4729 |
-2.1045 |
0.0000 |
| H9 |
-1.5966 |
0.6187 |
0.0000 |
|
0.7219 |
-1.5527 |
0.0000 |
| H10 |
1.5980 |
-2.1746 |
0.0000 |
|
-2.2746 |
1.4521 |
0.0000 |
| H11 |
1.8991 |
-0.6858 |
-0.8725 |
|
-0.8087 |
1.8501 |
-0.8725 |
| H12 |
1.8991 |
-0.6858 |
0.8725 |
|
-0.8087 |
1.8501 |
0.8725 |
| H13 |
-0.4943 |
2.3718 |
1.2791 |
|
2.3990 |
-0.3379 |
1.2791 |
| H14 |
-0.3827 |
0.8572 |
2.1566 |
|
0.8804 |
-0.3257 |
2.1566 |
| H15 |
1.0131 |
1.4877 |
1.3006 |
|
1.4182 |
1.1083 |
1.3006 |
| H16 |
-0.4943 |
2.3718 |
-1.2791 |
|
2.3990 |
-0.3379 |
-1.2791 |
| H17 |
-0.3827 |
0.8572 |
-2.1566 |
|
0.8804 |
-0.3257 |
-2.1566 |
| H18 |
1.0131 |
1.4877 |
-1.3006 |
|
1.4182 |
1.1083 |
-1.3006 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3184 |
2.4686 |
2.4602 |
3.5296 |
3.5296 |
1.0743 |
1.0744 |
2.5042 |
2.5719 |
3.1779 |
3.1779 |
4.3865 |
3.4681 |
4.0421 |
4.3865 |
3.4681 |
4.0421 |
| C2 |
1.3184 |
|
1.5182 |
1.5071 |
2.5329 |
2.5329 |
2.0935 |
2.0931 |
2.1018 |
2.1443 |
2.1527 |
2.1527 |
3.4652 |
2.7505 |
2.8596 |
3.4652 |
2.7505 |
2.8596 |
| C3 |
2.4686 |
1.5182 |
| 2.5966 |
1.5323 |
1.5323 |
3.4642 |
2.6891 |
1.0839 |
3.5106 |
2.8829 |
2.8829 |
2.1606 |
2.1724 |
2.1805 |
2.1606 |
2.1724 |
2.1805 |
| C4 |
2.4602 |
1.5071 |
2.5966 |
| 3.1555 |
3.1555 |
2.6853 |
3.4545 |
3.4719 |
1.0811 |
1.0839 |
1.0839 |
4.1710 |
3.4276 |
2.9320 |
4.1710 |
3.4276 |
2.9320 |
| C5 |
3.5296 |
2.5329 |
1.5323 |
3.1555 |
| 2.5217 |
4.4310 |
3.7758 |
2.1243 |
4.1189 |
3.5581 |
2.8740 |
1.0840 |
1.0834 |
1.0837 |
2.7615 |
3.4714 |
2.7810 |
| C6 |
3.5296 |
2.5329 |
1.5323 |
3.1555 |
2.5217 |
| 4.4310 |
3.7758 |
2.1243 |
4.1189 |
2.8740 |
3.5581 |
2.7615 |
3.4714 |
2.7810 |
1.0840 |
1.0834 |
1.0837 |
| H7 |
1.0743 |
2.0935 |
3.4642 |
2.6853 |
4.4310 |
4.4310 |
| 1.8278 |
3.5784 |
2.3377 |
3.4408 |
3.4408 |
5.3599 |
4.2806 |
4.8057 |
5.3599 |
4.2806 |
4.8057 |
| H8 |
1.0744 |
2.0931 |
2.6891 |
3.4545 |
3.7758 |
3.7758 |
1.8278 |
| 2.2631 |
3.6458 |
4.1038 |
4.1038 |
4.4439 |
3.6542 |
4.5135 |
4.4439 |
3.6542 |
4.5135 |
| H9 |
2.5042 |
2.1018 |
1.0839 |
3.4719 |
2.1243 |
2.1243 |
3.5784 |
2.2631 |
| 4.2436 |
3.8318 |
3.8318 |
2.4340 |
2.4862 |
3.0426 |
2.4340 |
2.4862 |
3.0426 |
| H10 |
2.5719 |
2.1443 |
3.5106 |
1.0811 |
4.1189 |
4.1189 |
2.3377 |
3.6458 |
4.2436 |
| 1.7517 |
1.7517 |
5.1656 |
4.2150 |
3.9302 |
5.1656 |
4.2150 |
3.9302 |
| H11 |
3.1779 |
2.1527 |
2.8829 |
1.0839 |
3.5581 |
2.8740 |
3.4408 |
4.1038 |
3.8318 |
1.7517 |
| 1.7450 |
4.4392 |
4.0942 |
3.1986 |
3.9041 |
3.0392 |
2.3859 |
| H12 |
3.1779 |
2.1527 |
2.8829 |
1.0839 |
2.8740 |
3.5581 |
3.4408 |
4.1038 |
3.8318 |
1.7517 |
1.7450 |
| 3.9041 |
3.0392 |
2.3859 |
4.4392 |
4.0942 |
3.1986 |
| H13 |
4.3865 |
3.4652 |
2.1606 |
4.1710 |
1.0840 |
2.7615 |
5.3599 |
4.4439 |
2.4340 |
5.1656 |
4.4392 |
3.9041 |
| 1.7539 |
1.7476 |
2.5582 |
3.7564 |
3.1158 |
| H14 |
3.4681 |
2.7505 |
2.1724 |
3.4276 |
1.0834 |
3.4714 |
4.2806 |
3.6542 |
2.4862 |
4.2150 |
4.0942 |
3.0392 |
1.7539 |
| 1.7546 |
3.7564 |
4.3132 |
3.7812 |
| H15 |
4.0421 |
2.8596 |
2.1805 |
2.9320 |
1.0837 |
2.7810 |
4.8057 |
4.5135 |
3.0426 |
3.9302 |
3.1986 |
2.3859 |
1.7476 |
1.7546 |
| 3.1158 |
3.7812 |
2.6011 |
| H16 |
4.3865 |
3.4652 |
2.1606 |
4.1710 |
2.7615 |
1.0840 |
5.3599 |
4.4439 |
2.4340 |
5.1656 |
3.9041 |
4.4392 |
2.5582 |
3.7564 |
3.1158 |
| 1.7539 |
1.7476 |
| H17 |
3.4681 |
2.7505 |
2.1724 |
3.4276 |
3.4714 |
1.0834 |
4.2806 |
3.6542 |
2.4862 |
4.2150 |
3.0392 |
4.0942 |
3.7564 |
4.3132 |
3.7812 |
1.7539 |
| 1.7546 |
| H18 |
4.0421 |
2.8596 |
2.1805 |
2.9320 |
2.7810 |
1.0837 |
4.8057 |
4.5135 |
3.0426 |
3.9302 |
2.3859 |
3.1986 |
3.1158 |
3.7812 |
2.6011 |
1.7476 |
1.7546 |
|
Maximum atom distance is 5.3599Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.817 |
|
C1 |
C2 |
C4 |
120.937 |
|
C2 |
C3 |
C5 |
112.261 |
|
C2 |
C3 |
C6 |
112.261 |
|
C3 |
C2 |
C4 |
118.246 |
|
C5 |
C3 |
C6 |
110.745 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
121.741 |
|
C2 |
C1 |
H8 |
121.695 |
|
C2 |
C3 |
H9 |
106.555 |
|
C2 |
C4 |
H10 |
110.814 |
|
C2 |
C4 |
H11 |
111.315 |
|
C2 |
C4 |
H12 |
111.315 |
|
C3 |
C5 |
H13 |
110.165 |
|
C3 |
C5 |
H14 |
111.144 |
|
C3 |
C5 |
H15 |
111.776 |
|
C3 |
C6 |
H16 |
110.165 |
|
C3 |
C6 |
H17 |
111.144 |
|
C3 |
C6 |
H18 |
111.776 |
|
C5 |
C3 |
H9 |
107.340 |
|
C6 |
C3 |
H9 |
107.340 |
|
H7 |
C1 |
H8 |
116.565 |
|
H10 |
C4 |
H11 |
108.013 |
|
H10 |
C4 |
H12 |
108.013 |
|
H11 |
C4 |
H12 |
107.205 |
|
H13 |
C5 |
H14 |
108.038 |
|
H13 |
C5 |
H15 |
107.448 |
|
H14 |
C5 |
H15 |
108.117 |
|
H16 |
C6 |
H17 |
108.038 |
|
H16 |
C6 |
H18 |
107.448 |
|
H17 |
C6 |
H18 |
108.117 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.