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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
mPW1PW91/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9501 |
-1.8097 |
0.0000 |
|
-1.7510 |
-1.0543 |
0.0000 |
| C2 |
-0.0632 |
-0.8164 |
0.0000 |
|
-0.8113 |
-0.1109 |
0.0000 |
| C3 |
-0.5159 |
0.6289 |
0.0000 |
|
0.6580 |
-0.4782 |
0.0000 |
| C4 |
1.4136 |
-1.0918 |
0.0000 |
|
-1.1727 |
1.3473 |
0.0000 |
| C5 |
-0.0632 |
1.3719 |
1.2600 |
|
1.3733 |
0.0172 |
1.2600 |
| C6 |
-0.0632 |
1.3719 |
-1.2600 |
|
1.3733 |
0.0172 |
-1.2600 |
| H7 |
-0.6403 |
-2.8492 |
0.0000 |
|
-2.8069 |
-0.8058 |
0.0000 |
| H8 |
-2.0174 |
-1.6158 |
0.0000 |
|
-1.4950 |
-2.1084 |
0.0000 |
| H9 |
-1.6111 |
0.6137 |
0.0000 |
|
0.7069 |
-1.5724 |
0.0000 |
| H10 |
1.6108 |
-2.1642 |
0.0000 |
|
-2.2547 |
1.4815 |
0.0000 |
| H11 |
1.9017 |
-0.6597 |
-0.8784 |
|
-0.7698 |
1.8599 |
-0.8784 |
| H12 |
1.9017 |
-0.6597 |
0.8784 |
|
-0.7698 |
1.8599 |
0.8784 |
| H13 |
-0.4889 |
2.3783 |
1.2830 |
|
2.4028 |
-0.3489 |
1.2830 |
| H14 |
-0.3824 |
0.8481 |
2.1635 |
|
0.8690 |
-0.3321 |
2.1635 |
| H15 |
1.0244 |
1.4767 |
1.2949 |
|
1.4142 |
1.1090 |
1.2949 |
| H16 |
-0.4889 |
2.3783 |
-1.2830 |
|
2.4028 |
-0.3489 |
-1.2830 |
| H17 |
-0.3824 |
0.8481 |
-2.1635 |
|
0.8690 |
-0.3321 |
-2.1635 |
| H18 |
1.0244 |
1.4767 |
-1.2949 |
|
1.4142 |
1.1090 |
-1.2949 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3316 |
2.4770 |
2.4703 |
3.5351 |
3.5351 |
1.0847 |
1.0848 |
2.5119 |
2.5853 |
3.1980 |
3.1980 |
4.4043 |
3.4738 |
4.0467 |
4.4043 |
3.4738 |
4.0467 |
| C2 |
1.3316 |
|
1.5145 |
1.5023 |
2.5252 |
2.5252 |
2.1131 |
2.1113 |
2.1074 |
2.1492 |
2.1581 |
2.1581 |
3.4689 |
2.7483 |
2.8492 |
3.4689 |
2.7483 |
2.8492 |
| C3 |
2.4770 |
1.5145 |
| 2.5853 |
1.5312 |
1.5312 |
3.4804 |
2.7006 |
1.0953 |
3.5106 |
2.8769 |
2.8769 |
2.1696 |
2.1787 |
2.1835 |
2.1696 |
2.1787 |
2.1835 |
| C4 |
2.4703 |
1.5023 |
2.5853 |
| 3.1367 |
3.1367 |
2.7031 |
3.4708 |
3.4724 |
1.0903 |
1.0939 |
1.0939 |
4.1602 |
3.4161 |
2.9027 |
4.1602 |
3.4161 |
2.9027 |
| C5 |
3.5351 |
2.5252 |
1.5312 |
3.1367 |
| 2.5200 |
4.4428 |
3.7859 |
2.1350 |
4.1103 |
3.5442 |
2.8520 |
1.0929 |
1.0921 |
1.0932 |
2.7678 |
3.4781 |
2.7787 |
| C6 |
3.5351 |
2.5252 |
1.5312 |
3.1367 |
2.5200 |
| 4.4428 |
3.7859 |
2.1350 |
4.1103 |
2.8520 |
3.5442 |
2.7678 |
3.4781 |
2.7787 |
1.0929 |
1.0921 |
1.0932 |
| H7 |
1.0847 |
2.1131 |
3.4804 |
2.7031 |
4.4428 |
4.4428 |
| 1.8487 |
3.5965 |
2.3530 |
3.4681 |
3.4681 |
5.3848 |
4.2916 |
4.8126 |
5.3848 |
4.2916 |
4.8126 |
| H8 |
1.0848 |
2.1113 |
2.7006 |
3.4708 |
3.7859 |
3.7859 |
1.8487 |
| 2.2662 |
3.6694 |
4.1286 |
4.1286 |
4.4648 |
3.6640 |
4.5269 |
4.4648 |
3.6640 |
4.5269 |
| H9 |
2.5119 |
2.1074 |
1.0953 |
3.4724 |
2.1350 |
2.1350 |
3.5965 |
2.2662 |
| 4.2541 |
3.8384 |
3.8384 |
2.4534 |
2.4991 |
3.0606 |
2.4534 |
2.4991 |
3.0606 |
| H10 |
2.5853 |
2.1492 |
3.5106 |
1.0903 |
4.1103 |
4.1103 |
2.3530 |
3.6694 |
4.2541 |
| 1.7663 |
1.7663 |
5.1661 |
4.2104 |
3.9085 |
5.1661 |
4.2104 |
3.9085 |
| H11 |
3.1980 |
2.1581 |
2.8769 |
1.0939 |
3.5442 |
2.8520 |
3.4681 |
4.1286 |
3.8384 |
1.7663 |
| 1.7569 |
4.4290 |
4.0919 |
3.1713 |
3.8869 |
3.0236 |
2.3467 |
| H12 |
3.1980 |
2.1581 |
2.8769 |
1.0939 |
2.8520 |
3.5442 |
3.4681 |
4.1286 |
3.8384 |
1.7663 |
1.7569 |
| 3.8869 |
3.0236 |
2.3467 |
4.4290 |
4.0919 |
3.1713 |
| H13 |
4.4043 |
3.4689 |
2.1696 |
4.1602 |
1.0929 |
2.7678 |
5.3848 |
4.4648 |
2.4534 |
5.1661 |
4.4290 |
3.8869 |
| 1.7687 |
1.7615 |
2.5660 |
3.7725 |
3.1222 |
| H14 |
3.4738 |
2.7483 |
2.1787 |
3.4161 |
1.0921 |
3.4781 |
4.2916 |
3.6640 |
2.4991 |
4.2104 |
4.0919 |
3.0236 |
1.7687 |
| 1.7688 |
3.7725 |
4.3271 |
3.7861 |
| H15 |
4.0467 |
2.8492 |
2.1835 |
2.9027 |
1.0932 |
2.7787 |
4.8126 |
4.5269 |
3.0606 |
3.9085 |
3.1713 |
2.3467 |
1.7615 |
1.7688 |
| 3.1222 |
3.7861 |
2.5898 |
| H16 |
4.4043 |
3.4689 |
2.1696 |
4.1602 |
2.7678 |
1.0929 |
5.3848 |
4.4648 |
2.4534 |
5.1661 |
3.8869 |
4.4290 |
2.5660 |
3.7725 |
3.1222 |
| 1.7687 |
1.7615 |
| H17 |
3.4738 |
2.7483 |
2.1787 |
3.4161 |
3.4781 |
1.0921 |
4.2916 |
3.6640 |
2.4991 |
4.2104 |
3.0236 |
4.0919 |
3.7725 |
4.3271 |
3.7861 |
1.7687 |
| 1.7688 |
| H18 |
4.0467 |
2.8492 |
2.1835 |
2.9027 |
2.7787 |
1.0932 |
4.8126 |
4.5269 |
3.0606 |
3.9085 |
2.3467 |
3.1713 |
3.1222 |
3.7861 |
2.5898 |
1.7615 |
1.7688 |
|
Maximum atom distance is 5.3848Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.850 |
|
C1 |
C2 |
C4 |
121.196 |
|
C2 |
C3 |
C5 |
112.008 |
|
C2 |
C3 |
C6 |
112.008 |
|
C3 |
C2 |
C4 |
117.954 |
|
C5 |
C3 |
C6 |
110.748 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
121.645 |
|
C2 |
C1 |
H8 |
121.461 |
|
C2 |
C3 |
H9 |
106.596 |
|
C2 |
C4 |
H10 |
110.983 |
|
C2 |
C4 |
H11 |
111.482 |
|
C2 |
C4 |
H12 |
111.482 |
|
C3 |
C5 |
H13 |
110.426 |
|
C3 |
C5 |
H14 |
111.201 |
|
C3 |
C5 |
H15 |
111.522 |
|
C3 |
C6 |
H16 |
110.426 |
|
C3 |
C6 |
H17 |
111.201 |
|
C3 |
C6 |
H18 |
111.522 |
|
C5 |
C3 |
H9 |
107.597 |
|
C6 |
C3 |
H9 |
107.597 |
|
H7 |
C1 |
H8 |
116.894 |
|
H10 |
C4 |
H11 |
107.930 |
|
H10 |
C4 |
H12 |
107.930 |
|
H11 |
C4 |
H12 |
106.837 |
|
H13 |
C5 |
H14 |
108.087 |
|
H13 |
C5 |
H15 |
107.374 |
|
H14 |
C5 |
H15 |
108.078 |
|
H16 |
C6 |
H17 |
108.087 |
|
H16 |
C6 |
H18 |
107.374 |
|
H17 |
C6 |
H18 |
108.078 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.