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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
B1B95/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9507 |
-1.8135 |
0.0000 |
|
-1.8654 |
-0.8443 |
0.0000 |
| C2 |
-0.0631 |
-0.8160 |
0.0000 |
|
-0.8182 |
-0.0158 |
0.0000 |
| C3 |
-0.5178 |
0.6278 |
0.0000 |
|
0.5968 |
-0.5532 |
0.0000 |
| C4 |
1.4140 |
-1.0895 |
0.0000 |
|
-1.0059 |
1.4746 |
0.0000 |
| C5 |
-0.0631 |
1.3724 |
1.2571 |
|
1.3665 |
-0.1423 |
1.2571 |
| C6 |
-0.0631 |
1.3724 |
-1.2571 |
|
1.3665 |
-0.1423 |
-1.2571 |
| H7 |
-0.6400 |
-2.8530 |
0.0000 |
|
-2.8853 |
-0.4740 |
0.0000 |
| H8 |
-2.0187 |
-1.6209 |
0.0000 |
|
-1.7348 |
-1.9216 |
0.0000 |
| H9 |
-1.6131 |
0.6122 |
0.0000 |
|
0.5180 |
-1.6458 |
0.0000 |
| H10 |
1.6131 |
-2.1617 |
0.0000 |
|
-2.0648 |
1.7354 |
0.0000 |
| H11 |
1.9024 |
-0.6579 |
-0.8785 |
|
-0.5468 |
1.9373 |
-0.8785 |
| H12 |
1.9024 |
-0.6579 |
0.8785 |
|
-0.5468 |
1.9373 |
0.8785 |
| H13 |
-0.4928 |
2.3770 |
1.2808 |
|
2.3445 |
-0.6294 |
1.2808 |
| H14 |
-0.3735 |
0.8485 |
2.1637 |
|
0.8255 |
-0.4219 |
2.1637 |
| H15 |
1.0244 |
1.4830 |
1.2839 |
|
1.5397 |
0.9369 |
1.2839 |
| H16 |
-0.4928 |
2.3770 |
-1.2808 |
|
2.3445 |
-0.6294 |
-1.2808 |
| H17 |
-0.3735 |
0.8485 |
-2.1637 |
|
0.8255 |
-0.4219 |
-2.1637 |
| H18 |
1.0244 |
1.4830 |
-1.2839 |
|
1.5397 |
0.9369 |
-1.2839 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3353 |
2.4794 |
2.4731 |
3.5381 |
3.5381 |
1.0850 |
1.0852 |
2.5145 |
2.5874 |
3.2012 |
3.2012 |
4.4057 |
3.4786 |
4.0517 |
4.4057 |
3.4786 |
4.0517 |
| C2 |
1.3353 |
|
1.5136 |
1.5022 |
2.5237 |
2.5237 |
2.1172 |
2.1148 |
2.1077 |
2.1495 |
2.1587 |
2.1587 |
3.4670 |
2.7474 |
2.8489 |
3.4670 |
2.7474 |
2.8489 |
| C3 |
2.4794 |
1.5136 |
| 2.5847 |
1.5302 |
1.5302 |
3.4830 |
2.7035 |
1.0954 |
3.5102 |
2.8779 |
2.8779 |
2.1682 |
2.1797 |
2.1813 |
2.1682 |
2.1797 |
2.1813 |
| C4 |
2.4731 |
1.5022 |
2.5847 |
| 3.1341 |
3.1341 |
2.7072 |
3.4736 |
3.4726 |
1.0905 |
1.0939 |
1.0939 |
4.1585 |
3.4106 |
2.9014 |
4.1585 |
3.4106 |
2.9014 |
| C5 |
3.5381 |
2.5237 |
1.5302 |
3.1341 |
| 2.5142 |
4.4461 |
3.7900 |
2.1356 |
4.1085 |
3.5421 |
2.8511 |
1.0929 |
1.0921 |
1.0934 |
2.7631 |
3.4746 |
2.7661 |
| C6 |
3.5381 |
2.5237 |
1.5302 |
3.1341 |
2.5142 |
| 4.4461 |
3.7900 |
2.1356 |
4.1085 |
2.8511 |
3.5421 |
2.7631 |
3.4746 |
2.7661 |
1.0929 |
1.0921 |
1.0934 |
| H7 |
1.0850 |
2.1172 |
3.4830 |
2.7072 |
4.4461 |
4.4461 |
| 1.8491 |
3.5993 |
2.3568 |
3.4719 |
3.4719 |
5.3866 |
4.2958 |
4.8187 |
5.3866 |
4.2958 |
4.8187 |
| H8 |
1.0852 |
2.1148 |
2.7035 |
3.4736 |
3.7900 |
3.7900 |
1.8491 |
| 2.2696 |
3.6718 |
4.1321 |
4.1321 |
4.4668 |
3.6723 |
4.5324 |
4.4668 |
3.6723 |
4.5324 |
| H9 |
2.5145 |
2.1077 |
1.0954 |
3.4726 |
2.1356 |
2.1356 |
3.5993 |
2.2696 |
| 4.2547 |
3.8398 |
3.8398 |
2.4515 |
2.5048 |
3.0599 |
2.4515 |
2.5048 |
3.0599 |
| H10 |
2.5874 |
2.1495 |
3.5102 |
1.0905 |
4.1085 |
4.1085 |
2.3568 |
3.6718 |
4.2547 |
| 1.7654 |
1.7654 |
5.1648 |
4.2059 |
3.9088 |
5.1648 |
4.2059 |
3.9088 |
| H11 |
3.2012 |
2.1587 |
2.8779 |
1.0939 |
3.5421 |
2.8511 |
3.4719 |
4.1321 |
3.8398 |
1.7654 |
| 1.7571 |
4.4284 |
4.0871 |
3.1671 |
3.8871 |
3.0167 |
2.3492 |
| H12 |
3.2012 |
2.1587 |
2.8779 |
1.0939 |
2.8511 |
3.5421 |
3.4719 |
4.1321 |
3.8398 |
1.7654 |
1.7571 |
| 3.8871 |
3.0167 |
2.3492 |
4.4284 |
4.0871 |
3.1671 |
| H13 |
4.4057 |
3.4670 |
2.1682 |
4.1585 |
1.0929 |
2.7631 |
5.3866 |
4.4668 |
2.4515 |
5.1648 |
4.4284 |
3.8871 |
| 1.7692 |
1.7610 |
2.5617 |
3.7703 |
3.1111 |
| H14 |
3.4786 |
2.7474 |
2.1797 |
3.4106 |
1.0921 |
3.4746 |
4.2958 |
3.6723 |
2.5048 |
4.2059 |
4.0871 |
3.0167 |
1.7692 |
| 1.7694 |
3.7703 |
4.3274 |
3.7740 |
| H15 |
4.0517 |
2.8489 |
2.1813 |
2.9014 |
1.0934 |
2.7661 |
4.8187 |
4.5324 |
3.0599 |
3.9088 |
3.1671 |
2.3492 |
1.7610 |
1.7694 |
| 3.1111 |
3.7740 |
2.5678 |
| H16 |
4.4057 |
3.4670 |
2.1682 |
4.1585 |
2.7631 |
1.0929 |
5.3866 |
4.4668 |
2.4515 |
5.1648 |
3.8871 |
4.4284 |
2.5617 |
3.7703 |
3.1111 |
| 1.7692 |
1.7610 |
| H17 |
3.4786 |
2.7474 |
2.1797 |
3.4106 |
3.4746 |
1.0921 |
4.2958 |
3.6723 |
2.5048 |
4.2059 |
3.0167 |
4.0871 |
3.7703 |
4.3274 |
3.7740 |
1.7692 |
| 1.7694 |
| H18 |
4.0517 |
2.8489 |
2.1813 |
2.9014 |
2.7661 |
1.0934 |
4.8187 |
4.5324 |
3.0599 |
3.9088 |
2.3492 |
3.1671 |
3.1111 |
3.7740 |
2.5678 |
1.7610 |
1.7694 |
|
Maximum atom distance is 5.3866Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.854 |
|
C1 |
C2 |
C4 |
121.175 |
|
C2 |
C3 |
C5 |
112.017 |
|
C2 |
C3 |
C6 |
112.017 |
|
C3 |
C2 |
C4 |
117.971 |
|
C5 |
C3 |
C6 |
110.476 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
121.692 |
|
C2 |
C1 |
H8 |
121.440 |
|
C2 |
C3 |
H9 |
106.667 |
|
C2 |
C4 |
H10 |
111.010 |
|
C2 |
C4 |
H11 |
111.543 |
|
C2 |
C4 |
H12 |
111.543 |
|
C3 |
C5 |
H13 |
110.383 |
|
C3 |
C5 |
H14 |
111.350 |
|
C3 |
C5 |
H15 |
111.402 |
|
C3 |
C6 |
H16 |
110.383 |
|
C3 |
C6 |
H17 |
111.350 |
|
C3 |
C6 |
H18 |
111.402 |
|
C5 |
C3 |
H9 |
107.700 |
|
C6 |
C3 |
H9 |
107.700 |
|
H7 |
C1 |
H8 |
116.868 |
|
H10 |
C4 |
H11 |
107.841 |
|
H10 |
C4 |
H12 |
107.841 |
|
H11 |
C4 |
H12 |
106.859 |
|
H13 |
C5 |
H14 |
108.130 |
|
H13 |
C5 |
H15 |
107.309 |
|
H14 |
C5 |
H15 |
108.112 |
|
H16 |
C6 |
H17 |
108.130 |
|
H16 |
C6 |
H18 |
107.309 |
|
H17 |
C6 |
H18 |
108.112 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.