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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 C5H10 (2-Butene, 2-methyl-)
1A' CS
1910171554
InChI=1S/C5H10/c1-4-5(2)3/h4H,1-3H3 INChIKey=BKOOMYPCSUNDGP-UHFFFAOYSA-N
QCISD/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.5124 |
0.4916 |
0.0000 |
|
0.3366 |
-1.5542 |
0.0000 |
| H2 |
-1.9705 |
-0.5000 |
0.0000 |
|
-0.6960 |
-1.9101 |
0.0000 |
| H3 |
-1.8742 |
1.0360 |
0.8828 |
|
0.8418 |
-1.9691 |
0.8828 |
| H4 |
-1.8742 |
1.0360 |
-0.8828 |
|
0.8418 |
-1.9691 |
-0.8828 |
| C5 |
0.2707 |
-2.1022 |
0.0000 |
|
-2.0642 |
0.4812 |
0.0000 |
| H6 |
0.6518 |
-2.6315 |
-0.8830 |
|
-2.5524 |
0.9137 |
-0.8830 |
| H7 |
0.6518 |
-2.6315 |
0.8830 |
|
-2.5524 |
0.9137 |
0.8830 |
| H8 |
-0.8188 |
-2.1892 |
0.0000 |
|
-2.2606 |
-0.5940 |
0.0000 |
| C9 |
0.7440 |
-0.6696 |
0.0000 |
|
-0.5912 |
0.8077 |
0.0000 |
| H10 |
1.8287 |
-0.5461 |
0.0000 |
|
-0.3590 |
1.8744 |
0.0000 |
| C11 |
0.0000 |
0.4504 |
0.0000 |
|
0.4481 |
-0.0454 |
0.0000 |
| C12 |
0.6568 |
1.8144 |
0.0000 |
|
1.8713 |
0.4706 |
0.0000 |
| H13 |
1.7489 |
1.7357 |
0.0000 |
|
1.9031 |
1.5650 |
0.0000 |
| H14 |
0.3509 |
2.3916 |
0.8833 |
|
2.4148 |
0.1080 |
0.8833 |
| H15 |
0.3509 |
2.3916 |
-0.8833 |
|
2.4148 |
0.1080 |
-0.8833 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
C11 |
C12 |
H13 |
H14 |
H15 |
| C1 |
|
1.0922 |
1.0985 |
1.0985 |
3.1475 |
3.9009 |
3.9009 |
2.7690 |
2.5376 |
3.4985 |
1.5129 |
2.5407 |
3.4905 |
2.8040 |
2.8040 |
| H2 |
1.0922 |
| 1.7742 |
1.7742 |
2.7550 |
3.4928 |
3.4928 |
2.0444 |
2.7198 |
3.7995 |
2.1877 |
3.5013 |
4.3396 |
3.8119 |
3.8119 |
| H3 |
1.0985 |
1.7742 |
| 1.7657 |
3.9023 |
4.7906 |
4.4533 |
3.5064 |
3.2471 |
4.1224 |
2.1529 |
2.7914 |
3.7942 |
2.6055 |
3.1477 |
| H4 |
1.0985 |
1.7742 |
1.7657 |
| 3.9023 |
4.4533 |
4.7906 |
3.5064 |
3.2471 |
4.1224 |
2.1529 |
2.7914 |
3.7942 |
3.1477 |
2.6055 |
| C5 |
3.1475 |
2.7550 |
3.9023 |
3.9023 |
|
1.0979 |
1.0979 |
1.0930 |
1.5087 |
2.2020 |
2.5669 |
3.9355 |
4.1127 |
4.5805 |
4.5805 |
| H6 |
3.9009 |
3.4928 |
4.7906 |
4.4533 |
1.0979 |
| 1.7661 |
1.7715 |
2.1534 |
2.5523 |
3.2715 |
4.5328 |
4.5887 |
5.3332 |
5.0322 |
| H7 |
3.9009 |
3.4928 |
4.4533 |
4.7906 |
1.0979 |
1.7661 |
| 1.7715 |
2.1534 |
2.5523 |
3.2715 |
4.5328 |
4.5887 |
5.0322 |
5.3332 |
| H8 |
2.7690 |
2.0444 |
3.5064 |
3.5064 |
1.0930 |
1.7715 |
1.7715 |
| 2.1798 |
3.1160 |
2.7637 |
4.2669 |
4.6902 |
4.8096 |
4.8096 |
| C9 |
2.5376 |
2.7198 |
3.2471 |
3.2471 |
1.5087 |
2.1534 |
2.1534 |
2.1798 |
|
1.0917 |
1.3446 |
2.4855 |
2.6068 |
3.2103 |
3.2103 |
| H10 |
3.4985 |
3.7995 |
4.1224 |
4.1224 |
2.2020 |
2.5523 |
2.5523 |
3.1160 |
1.0917 |
| 2.0826 |
2.6353 |
2.2831 |
3.4050 |
3.4050 |
| C11 |
1.5129 |
2.1877 |
2.1529 |
2.1529 |
2.5669 |
3.2715 |
3.2715 |
2.7637 |
1.3446 |
2.0826 |
|
1.5139 |
2.1704 |
2.1614 |
2.1614 |
| C12 |
2.5407 |
3.5013 |
2.7914 |
2.7914 |
3.9355 |
4.5328 |
4.5328 |
4.2669 |
2.4855 |
2.6353 |
1.5139 |
|
1.0949 |
1.0987 |
1.0987 |
| H13 |
3.4905 |
4.3396 |
3.7942 |
3.7942 |
4.1127 |
4.5887 |
4.5887 |
4.6902 |
2.6068 |
2.2831 |
2.1704 |
1.0949 |
| 1.7791 |
1.7791 |
| H14 |
2.8040 |
3.8119 |
2.6055 |
3.1477 |
4.5805 |
5.3332 |
5.0322 |
4.8096 |
3.2103 |
3.4050 |
2.1614 |
1.0987 |
1.7791 |
| 1.7667 |
| H15 |
2.8040 |
3.8119 |
3.1477 |
2.6055 |
4.5805 |
5.0322 |
5.3332 |
4.8096 |
3.2103 |
3.4050 |
2.1614 |
1.0987 |
1.7791 |
1.7667 |
|
Maximum atom distance is 5.3332Å
between atoms H6 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C11 |
C9 |
125.154 |
|
C1 |
C11 |
C12 |
114.154 |
|
C5 |
C9 |
C11 |
128.121 |
|
C9 |
C11 |
C12 |
120.692 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
108.164 |
|
H2 |
C1 |
H4 |
108.164 |
|
H2 |
C1 |
C11 |
113.239 |
|
H3 |
C1 |
H4 |
106.962 |
|
H3 |
C1 |
C11 |
110.046 |
|
H4 |
C1 |
C11 |
110.046 |
|
C5 |
C9 |
H10 |
114.784 |
|
H6 |
C5 |
H7 |
107.092 |
|
H6 |
C5 |
H8 |
107.920 |
|
H6 |
C5 |
C9 |
110.421 |
|
H7 |
C5 |
H8 |
107.920 |
|
H7 |
C5 |
C9 |
110.421 |
|
H8 |
C5 |
C9 |
112.851 |
|
H10 |
C9 |
C11 |
117.095 |
|
C11 |
C12 |
H13 |
111.591 |
|
C11 |
C12 |
H14 |
110.643 |
|
C11 |
C12 |
H15 |
110.643 |
|
H13 |
C12 |
H14 |
108.394 |
|
H13 |
C12 |
H15 |
108.394 |
|
H14 |
C12 |
H15 |
107.025 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.