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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
CCD/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9667 |
-1.8378 |
0.0000 |
|
-1.7788 |
-1.0715 |
0.0000 |
| C2 |
-0.0642 |
-0.8288 |
0.0000 |
|
-0.8237 |
-0.1121 |
0.0000 |
| C3 |
-0.5195 |
0.6398 |
0.0000 |
|
0.6688 |
-0.4816 |
0.0000 |
| C4 |
1.4385 |
-1.1077 |
0.0000 |
|
-1.1891 |
1.3720 |
0.0000 |
| C5 |
-0.0642 |
1.3951 |
1.2812 |
|
1.3964 |
0.0166 |
1.2812 |
| C6 |
-0.0642 |
1.3951 |
-1.2812 |
|
1.3964 |
0.0166 |
-1.2812 |
| H7 |
-0.6633 |
-2.8890 |
0.0000 |
|
-2.8457 |
-0.8294 |
0.0000 |
| H8 |
-2.0444 |
-1.6488 |
0.0000 |
|
-1.5277 |
-2.1364 |
0.0000 |
| H9 |
-1.6268 |
0.6260 |
0.0000 |
|
0.7191 |
-1.5878 |
0.0000 |
| H10 |
1.6281 |
-2.1934 |
0.0000 |
|
-2.2839 |
1.4984 |
0.0000 |
| H11 |
1.9301 |
-0.6774 |
-0.8897 |
|
-0.7879 |
1.8877 |
-0.8897 |
| H12 |
1.9301 |
-0.6774 |
0.8897 |
|
-0.7879 |
1.8877 |
0.8897 |
| H13 |
-0.5014 |
2.4079 |
1.3034 |
|
2.4329 |
-0.3612 |
1.3034 |
| H14 |
-0.3883 |
0.8560 |
2.1870 |
|
0.8770 |
-0.3381 |
2.1870 |
| H15 |
1.0337 |
1.4990 |
1.3127 |
|
1.4367 |
1.1188 |
1.3127 |
| H16 |
-0.5014 |
2.4079 |
-1.3034 |
|
2.4329 |
-0.3612 |
-1.3034 |
| H17 |
-0.3883 |
0.8560 |
-2.1870 |
|
0.8770 |
-0.3381 |
-2.1870 |
| H18 |
1.0337 |
1.4990 |
-1.3127 |
|
1.4367 |
1.1188 |
-1.3127 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3538 |
2.5176 |
2.5136 |
3.5927 |
3.5927 |
1.0941 |
1.0941 |
2.5507 |
2.6190 |
3.2450 |
3.2450 |
4.4656 |
3.5177 |
4.1061 |
4.4656 |
3.5177 |
4.1061 |
| C2 |
1.3538 |
|
1.5375 |
1.5284 |
2.5665 |
2.5665 |
2.1455 |
2.1433 |
2.1350 |
2.1739 |
2.1890 |
2.1890 |
3.5166 |
2.7796 |
2.8892 |
3.5166 |
2.7796 |
2.8892 |
| C3 |
2.5176 |
1.5375 |
| 2.6244 |
1.5554 |
1.5554 |
3.5317 |
2.7502 |
1.1074 |
3.5551 |
2.9201 |
2.9201 |
2.1967 |
2.2016 |
2.2077 |
2.1967 |
2.2016 |
2.2077 |
| C4 |
2.5136 |
1.5284 |
2.6244 |
| 3.1880 |
3.1880 |
2.7551 |
3.5247 |
3.5216 |
1.1021 |
1.1038 |
1.1038 |
4.2216 |
3.4607 |
2.9465 |
4.2216 |
3.4607 |
2.9465 |
| C5 |
3.5927 |
2.5665 |
1.5554 |
3.1880 |
| 2.5624 |
4.5115 |
3.8507 |
2.1621 |
4.1692 |
3.6035 |
2.9027 |
1.1034 |
1.1028 |
1.1033 |
2.8102 |
3.5248 |
2.8186 |
| C6 |
3.5927 |
2.5665 |
1.5554 |
3.1880 |
2.5624 |
| 4.5115 |
3.8507 |
2.1621 |
4.1692 |
2.9027 |
3.6035 |
2.8102 |
3.5248 |
2.8186 |
1.1034 |
1.1028 |
1.1033 |
| H7 |
1.0941 |
2.1455 |
3.5317 |
2.7551 |
4.5115 |
4.5115 |
| 1.8562 |
3.6446 |
2.3946 |
3.5226 |
3.5226 |
5.4573 |
4.3455 |
4.8844 |
5.4573 |
4.3455 |
4.8844 |
| H8 |
1.0941 |
2.1433 |
2.7502 |
3.5247 |
3.8507 |
3.8507 |
1.8562 |
| 2.3129 |
3.7127 |
4.1872 |
4.1872 |
4.5318 |
3.7148 |
4.5943 |
4.5318 |
3.7148 |
4.5943 |
| H9 |
2.5507 |
2.1350 |
1.1074 |
3.5216 |
2.1621 |
2.1621 |
3.6446 |
2.3129 |
| 4.3062 |
3.8912 |
3.8912 |
2.4780 |
2.5238 |
3.0925 |
2.4780 |
2.5238 |
3.0925 |
| H10 |
2.6190 |
2.1739 |
3.5551 |
1.1021 |
4.1692 |
4.1692 |
2.3946 |
3.7127 |
4.3062 |
| 1.7836 |
1.7836 |
5.2350 |
4.2600 |
3.9636 |
5.2350 |
4.2600 |
3.9636 |
| H11 |
3.2450 |
2.1890 |
2.9201 |
1.1038 |
3.6035 |
2.9027 |
3.5226 |
4.1872 |
3.8912 |
1.7836 |
| 1.7794 |
4.4990 |
4.1464 |
3.2235 |
3.9500 |
3.0674 |
2.3915 |
| H12 |
3.2450 |
2.1890 |
2.9201 |
1.1038 |
2.9027 |
3.6035 |
3.5226 |
4.1872 |
3.8912 |
1.7836 |
1.7794 |
| 3.9500 |
3.0674 |
2.3915 |
4.4990 |
4.1464 |
3.2235 |
| H13 |
4.4656 |
3.5166 |
2.1967 |
4.2216 |
1.1034 |
2.8102 |
5.4573 |
4.5318 |
2.4780 |
5.2350 |
4.4990 |
3.9500 |
| 1.7894 |
1.7841 |
2.6069 |
3.8216 |
3.1666 |
| H14 |
3.5177 |
2.7796 |
2.2016 |
3.4607 |
1.1028 |
3.5248 |
4.3455 |
3.7148 |
2.5238 |
4.2600 |
4.1464 |
3.0674 |
1.7894 |
| 1.7889 |
3.8216 |
4.3740 |
3.8319 |
| H15 |
4.1061 |
2.8892 |
2.2077 |
2.9465 |
1.1033 |
2.8186 |
4.8844 |
4.5943 |
3.0925 |
3.9636 |
3.2235 |
2.3915 |
1.7841 |
1.7889 |
| 3.1666 |
3.8319 |
2.6254 |
| H16 |
4.4656 |
3.5166 |
2.1967 |
4.2216 |
2.8102 |
1.1034 |
5.4573 |
4.5318 |
2.4780 |
5.2350 |
3.9500 |
4.4990 |
2.6069 |
3.8216 |
3.1666 |
| 1.7894 |
1.7841 |
| H17 |
3.5177 |
2.7796 |
2.2016 |
3.4607 |
3.5248 |
1.1028 |
4.3455 |
3.7148 |
2.5238 |
4.2600 |
3.0674 |
4.1464 |
3.8216 |
4.3740 |
3.8319 |
1.7894 |
| 1.7889 |
| H18 |
4.1061 |
2.8892 |
2.2077 |
2.9465 |
2.8186 |
1.1033 |
4.8844 |
4.5943 |
3.0925 |
3.9636 |
2.3915 |
3.2235 |
3.1666 |
3.8319 |
2.6254 |
1.7841 |
1.7889 |
|
Maximum atom distance is 5.4573Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.966 |
|
C1 |
C2 |
C4 |
121.296 |
|
C2 |
C3 |
C5 |
112.158 |
|
C2 |
C3 |
C6 |
112.158 |
|
C3 |
C2 |
C4 |
117.739 |
|
C5 |
C3 |
C6 |
110.917 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
122.089 |
|
C2 |
C1 |
H8 |
121.865 |
|
C2 |
C3 |
H9 |
106.511 |
|
C2 |
C4 |
H10 |
110.419 |
|
C2 |
C4 |
H11 |
111.514 |
|
C2 |
C4 |
H12 |
111.514 |
|
C3 |
C5 |
H13 |
110.266 |
|
C3 |
C5 |
H14 |
110.683 |
|
C3 |
C5 |
H15 |
111.136 |
|
C3 |
C6 |
H16 |
110.266 |
|
C3 |
C6 |
H17 |
110.683 |
|
C3 |
C6 |
H18 |
111.136 |
|
C5 |
C3 |
H9 |
107.381 |
|
C6 |
C3 |
H9 |
107.381 |
|
H7 |
C1 |
H8 |
116.046 |
|
H10 |
C4 |
H11 |
107.905 |
|
H10 |
C4 |
H12 |
107.905 |
|
H11 |
C4 |
H12 |
107.419 |
|
H13 |
C5 |
H14 |
108.401 |
|
H13 |
C5 |
H15 |
107.894 |
|
H14 |
C5 |
H15 |
108.363 |
|
H16 |
C6 |
H17 |
108.401 |
|
H16 |
C6 |
H18 |
107.894 |
|
H17 |
C6 |
H18 |
108.363 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.