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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/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9660 |
-1.8352 |
0.0000 |
|
-1.7742 |
-1.0739 |
0.0000 |
| C2 |
-0.0631 |
-0.8253 |
0.0000 |
|
-0.8200 |
-0.1124 |
0.0000 |
| C3 |
-0.5253 |
0.6381 |
0.0000 |
|
0.6684 |
-0.4863 |
0.0000 |
| C4 |
1.4369 |
-1.1131 |
0.0000 |
|
-1.1971 |
1.3678 |
0.0000 |
| C5 |
-0.0631 |
1.3935 |
1.2734 |
|
1.3947 |
0.0203 |
1.2734 |
| C6 |
-0.0631 |
1.3935 |
-1.2734 |
|
1.3947 |
0.0203 |
-1.2734 |
| H7 |
-0.6610 |
-2.8720 |
0.0000 |
|
-2.8273 |
-0.8315 |
0.0000 |
| H8 |
-2.0299 |
-1.6428 |
0.0000 |
|
-1.5185 |
-2.1244 |
0.0000 |
| H9 |
-1.6147 |
0.6290 |
0.0000 |
|
0.7244 |
-1.5742 |
0.0000 |
| H10 |
1.6245 |
-2.1846 |
0.0000 |
|
-2.2778 |
1.4910 |
0.0000 |
| H11 |
1.9231 |
-0.6879 |
-0.8787 |
|
-0.8016 |
1.8785 |
-0.8787 |
| H12 |
1.9231 |
-0.6879 |
0.8787 |
|
-0.8016 |
1.8785 |
0.8787 |
| H13 |
-0.4912 |
2.3969 |
1.2917 |
|
2.4219 |
-0.3470 |
1.2917 |
| H14 |
-0.3814 |
0.8731 |
2.1769 |
|
0.8943 |
-0.3286 |
2.1769 |
| H15 |
1.0216 |
1.4990 |
1.3068 |
|
1.4353 |
1.1094 |
1.3068 |
| H16 |
-0.4912 |
2.3969 |
-1.2917 |
|
2.4219 |
-0.3470 |
-1.2917 |
| H17 |
-0.3814 |
0.8731 |
-2.1769 |
|
0.8943 |
-0.3286 |
-2.1769 |
| H18 |
1.0216 |
1.4990 |
-1.3068 |
|
1.4353 |
1.1094 |
-1.3068 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3546 |
2.5123 |
2.5090 |
3.5862 |
3.5862 |
1.0807 |
1.0812 |
2.5482 |
2.6139 |
3.2303 |
3.2303 |
4.4502 |
3.5235 |
4.0958 |
4.4502 |
3.5235 |
4.0958 |
| C2 |
1.3546 |
|
1.5347 |
1.5274 |
2.5582 |
2.5582 |
2.1322 |
2.1298 |
2.1266 |
2.1670 |
2.1763 |
2.1763 |
3.4977 |
2.7793 |
2.8787 |
3.4977 |
2.7793 |
2.8787 |
| C3 |
2.5123 |
1.5347 |
| 2.6301 |
1.5510 |
1.5510 |
3.5128 |
2.7324 |
1.0894 |
3.5482 |
2.9198 |
2.9198 |
2.1824 |
2.1943 |
2.2004 |
2.1824 |
2.1943 |
2.2004 |
| C4 |
2.5090 |
1.5274 |
2.6301 |
| 3.1867 |
3.1867 |
2.7377 |
3.5070 |
3.5139 |
1.0878 |
1.0906 |
1.0906 |
4.2079 |
3.4627 |
2.9502 |
4.2079 |
3.4627 |
2.9502 |
| C5 |
3.5862 |
2.5582 |
1.5510 |
3.1867 |
| 2.5468 |
4.4915 |
3.8351 |
2.1479 |
4.1560 |
3.5929 |
2.9039 |
1.0911 |
1.0901 |
1.0904 |
2.7875 |
3.5038 |
2.8009 |
| C6 |
3.5862 |
2.5582 |
1.5510 |
3.1867 |
2.5468 |
| 4.4915 |
3.8351 |
2.1479 |
4.1560 |
2.9039 |
3.5929 |
2.7875 |
3.5038 |
2.8009 |
1.0911 |
1.0901 |
1.0904 |
| H7 |
1.0807 |
2.1322 |
3.5128 |
2.7377 |
4.4915 |
4.4915 |
| 1.8398 |
3.6286 |
2.3866 |
3.4957 |
3.4957 |
5.4276 |
4.3408 |
4.8626 |
5.4276 |
4.3408 |
4.8626 |
| H8 |
1.0812 |
2.1298 |
2.7324 |
3.5070 |
3.8351 |
3.8351 |
1.8398 |
| 2.3094 |
3.6943 |
4.1605 |
4.1605 |
4.5116 |
3.7129 |
4.5706 |
4.5116 |
3.7129 |
4.5706 |
| H9 |
2.5482 |
2.1266 |
1.0894 |
3.5139 |
2.1479 |
2.1479 |
3.6286 |
2.3094 |
| 4.2906 |
3.8758 |
3.8758 |
2.4610 |
2.5138 |
3.0684 |
2.4610 |
2.5138 |
3.0684 |
| H10 |
2.6139 |
2.1670 |
3.5482 |
1.0878 |
4.1560 |
4.1560 |
2.3866 |
3.6943 |
4.2906 |
| 1.7611 |
1.7611 |
5.2091 |
4.2558 |
3.9548 |
5.2091 |
4.2558 |
3.9548 |
| H11 |
3.2303 |
2.1763 |
2.9198 |
1.0906 |
3.5929 |
2.9039 |
3.4957 |
4.1605 |
3.8758 |
1.7611 |
| 1.7574 |
4.4783 |
4.1333 |
3.2205 |
3.9389 |
3.0712 |
2.4038 |
| H12 |
3.2303 |
2.1763 |
2.9198 |
1.0906 |
2.9039 |
3.5929 |
3.4957 |
4.1605 |
3.8758 |
1.7611 |
1.7574 |
| 3.9389 |
3.0712 |
2.4038 |
4.4783 |
4.1333 |
3.2205 |
| H13 |
4.4502 |
3.4977 |
2.1824 |
4.2079 |
1.0911 |
2.7875 |
5.4276 |
4.5116 |
2.4610 |
5.2091 |
4.4783 |
3.9389 |
| 1.7656 |
1.7593 |
2.5835 |
3.7902 |
3.1380 |
| H14 |
3.5235 |
2.7793 |
2.1943 |
3.4627 |
1.0901 |
3.5038 |
4.3408 |
3.7129 |
2.5138 |
4.2558 |
4.1333 |
3.0712 |
1.7656 |
| 1.7657 |
3.7902 |
4.3538 |
3.8074 |
| H15 |
4.0958 |
2.8787 |
2.2004 |
2.9502 |
1.0904 |
2.8009 |
4.8626 |
4.5706 |
3.0684 |
3.9548 |
3.2205 |
2.4038 |
1.7593 |
1.7657 |
| 3.1380 |
3.8074 |
2.6135 |
| H16 |
4.4502 |
3.4977 |
2.1824 |
4.2079 |
2.7875 |
1.0911 |
5.4276 |
4.5116 |
2.4610 |
5.2091 |
3.9389 |
4.4783 |
2.5835 |
3.7902 |
3.1380 |
| 1.7656 |
1.7593 |
| H17 |
3.5235 |
2.7793 |
2.1943 |
3.4627 |
3.5038 |
1.0901 |
4.3408 |
3.7129 |
2.5138 |
4.2558 |
3.0712 |
4.1333 |
3.7902 |
4.3538 |
3.8074 |
1.7656 |
| 1.7657 |
| H18 |
4.0958 |
2.8787 |
2.2004 |
2.9502 |
2.8009 |
1.0904 |
4.8626 |
4.5706 |
3.0684 |
3.9548 |
2.4038 |
3.2205 |
3.1380 |
3.8074 |
2.6135 |
1.7593 |
1.7657 |
|
Maximum atom distance is 5.4276Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.677 |
|
C1 |
C2 |
C4 |
120.932 |
|
C2 |
C3 |
C5 |
112.001 |
|
C2 |
C3 |
C6 |
112.001 |
|
C3 |
C2 |
C4 |
118.391 |
|
C5 |
C3 |
C6 |
110.372 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
121.815 |
|
C2 |
C1 |
H8 |
121.541 |
|
C2 |
C3 |
H9 |
107.047 |
|
C2 |
C4 |
H10 |
110.793 |
|
C2 |
C4 |
H11 |
111.365 |
|
C2 |
C4 |
H12 |
111.365 |
|
C3 |
C5 |
H13 |
110.166 |
|
C3 |
C5 |
H14 |
111.159 |
|
C3 |
C5 |
H15 |
111.636 |
|
C3 |
C6 |
H16 |
110.166 |
|
C3 |
C6 |
H17 |
111.159 |
|
C3 |
C6 |
H18 |
111.636 |
|
C5 |
C3 |
H9 |
107.582 |
|
C6 |
C3 |
H9 |
107.582 |
|
H7 |
C1 |
H8 |
116.644 |
|
H10 |
C4 |
H11 |
107.893 |
|
H10 |
C4 |
H12 |
107.893 |
|
H11 |
C4 |
H12 |
107.362 |
|
H13 |
C5 |
H14 |
108.091 |
|
H13 |
C5 |
H15 |
107.503 |
|
H14 |
C5 |
H15 |
108.140 |
|
H16 |
C6 |
H17 |
108.091 |
|
H16 |
C6 |
H18 |
107.503 |
|
H17 |
C6 |
H18 |
108.140 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.