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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
MP2/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.5028 |
0.4850 |
0.0000 |
|
0.3339 |
-1.5435 |
0.0000 |
| H2 |
-1.9534 |
-0.5053 |
0.0000 |
|
-0.6962 |
-1.8938 |
0.0000 |
| H3 |
-1.8648 |
1.0241 |
0.8790 |
|
0.8344 |
-1.9570 |
0.8790 |
| H4 |
-1.8648 |
1.0241 |
-0.8790 |
|
0.8344 |
-1.9570 |
-0.8790 |
| C5 |
0.2728 |
-2.0892 |
0.0000 |
|
-2.0520 |
0.4783 |
0.0000 |
| H6 |
0.6517 |
-2.6148 |
-0.8791 |
|
-2.5374 |
0.9074 |
-0.8791 |
| H7 |
0.6517 |
-2.6148 |
0.8791 |
|
-2.5374 |
0.9074 |
0.8791 |
| H8 |
-0.8122 |
-2.1762 |
0.0000 |
|
-2.2459 |
-0.5927 |
0.0000 |
| C9 |
0.7433 |
-0.6660 |
0.0000 |
|
-0.5892 |
0.8055 |
0.0000 |
| H10 |
1.8245 |
-0.5468 |
0.0000 |
|
-0.3635 |
1.8697 |
0.0000 |
| C11 |
0.0000 |
0.4487 |
0.0000 |
|
0.4465 |
-0.0444 |
0.0000 |
| C12 |
0.6459 |
1.8076 |
0.0000 |
|
1.8627 |
0.4637 |
0.0000 |
| H13 |
1.7335 |
1.7335 |
0.0000 |
|
1.8966 |
1.5534 |
0.0000 |
| H14 |
0.3397 |
2.3797 |
0.8796 |
|
2.4016 |
0.1024 |
0.8796 |
| H15 |
0.3397 |
2.3797 |
-0.8796 |
|
2.4016 |
0.1024 |
-0.8796 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
C11 |
C12 |
H13 |
H14 |
H15 |
| C1 |
|
1.0880 |
1.0928 |
1.0928 |
3.1272 |
3.8760 |
3.8760 |
2.7494 |
2.5238 |
3.4837 |
1.5033 |
2.5231 |
3.4688 |
2.7854 |
2.7854 |
| H2 |
1.0880 |
| 1.7662 |
1.7662 |
2.7322 |
3.4655 |
3.4655 |
2.0235 |
2.7015 |
3.7782 |
2.1739 |
3.4793 |
4.3134 |
3.7888 |
3.7888 |
| H3 |
1.0928 |
1.7662 |
| 1.7581 |
3.8774 |
4.7608 |
4.4243 |
3.4817 |
3.2297 |
4.1050 |
2.1404 |
2.7731 |
3.7714 |
2.5879 |
3.1289 |
| H4 |
1.0928 |
1.7662 |
1.7581 |
| 3.8774 |
4.4243 |
4.7608 |
3.4817 |
3.2297 |
4.1050 |
2.1404 |
2.7731 |
3.7714 |
3.1289 |
2.5879 |
| C5 |
3.1272 |
2.7322 |
3.8774 |
3.8774 |
|
1.0920 |
1.0920 |
1.0884 |
1.4990 |
2.1880 |
2.5526 |
3.9147 |
4.0923 |
4.5552 |
4.5552 |
| H6 |
3.8760 |
3.4655 |
4.7608 |
4.4243 |
1.0920 |
| 1.7581 |
1.7630 |
2.1398 |
2.5347 |
3.2531 |
4.5089 |
4.5663 |
5.3043 |
5.0042 |
| H7 |
3.8760 |
3.4655 |
4.4243 |
4.7608 |
1.0920 |
1.7581 |
| 1.7630 |
2.1398 |
2.5347 |
3.2531 |
4.5089 |
4.5663 |
5.0042 |
5.3043 |
| H8 |
2.7494 |
2.0235 |
3.4817 |
3.4817 |
1.0884 |
1.7630 |
1.7630 |
| 2.1680 |
3.0996 |
2.7477 |
4.2423 |
4.6655 |
4.7809 |
4.7809 |
| C9 |
2.5238 |
2.7015 |
3.2297 |
3.2297 |
1.4990 |
2.1398 |
2.1398 |
2.1680 |
|
1.0878 |
1.3398 |
2.4755 |
2.5958 |
3.1958 |
3.1958 |
| H10 |
3.4837 |
3.7782 |
4.1050 |
4.1050 |
2.1880 |
2.5347 |
2.5347 |
3.0996 |
1.0878 |
| 2.0785 |
2.6330 |
2.2821 |
3.3975 |
3.3975 |
| C11 |
1.5033 |
2.1739 |
2.1404 |
2.1404 |
2.5526 |
3.2531 |
3.2531 |
2.7477 |
1.3398 |
2.0785 |
|
1.5046 |
2.1577 |
2.1489 |
2.1489 |
| C12 |
2.5231 |
3.4793 |
2.7731 |
2.7731 |
3.9147 |
4.5089 |
4.5089 |
4.2423 |
2.4755 |
2.6330 |
1.5046 |
|
1.0902 |
1.0930 |
1.0930 |
| H13 |
3.4688 |
4.3134 |
3.7714 |
3.7714 |
4.0923 |
4.5663 |
4.5663 |
4.6655 |
2.5958 |
2.2821 |
2.1577 |
1.0902 |
| 1.7703 |
1.7703 |
| H14 |
2.7854 |
3.7888 |
2.5879 |
3.1289 |
4.5552 |
5.3043 |
5.0042 |
4.7809 |
3.1958 |
3.3975 |
2.1489 |
1.0930 |
1.7703 |
| 1.7592 |
| H15 |
2.7854 |
3.7888 |
3.1289 |
2.5879 |
4.5552 |
5.0042 |
5.3043 |
4.7809 |
3.1958 |
3.3975 |
2.1489 |
1.0930 |
1.7703 |
1.7592 |
|
Maximum atom distance is 5.3043Å
between atoms H6 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C11 |
C9 |
125.078 |
|
C1 |
C11 |
C12 |
114.036 |
|
C5 |
C9 |
C11 |
128.013 |
|
C9 |
C11 |
C12 |
120.885 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
108.167 |
|
H2 |
C1 |
H4 |
108.167 |
|
H2 |
C1 |
C11 |
113.082 |
|
H3 |
C1 |
H4 |
107.099 |
|
H3 |
C1 |
C11 |
110.061 |
|
H4 |
C1 |
C11 |
110.061 |
|
C5 |
C9 |
H10 |
114.585 |
|
H6 |
C5 |
H7 |
107.215 |
|
H6 |
C5 |
H8 |
107.905 |
|
H6 |
C5 |
C9 |
110.366 |
|
H7 |
C5 |
H8 |
107.905 |
|
H7 |
C5 |
C9 |
110.366 |
|
H8 |
C5 |
C9 |
112.877 |
|
H10 |
C9 |
C11 |
117.402 |
|
C11 |
C12 |
H13 |
111.523 |
|
C11 |
C12 |
H14 |
110.638 |
|
C11 |
C12 |
H15 |
110.638 |
|
H13 |
C12 |
H14 |
108.364 |
|
H13 |
C12 |
H15 |
108.364 |
|
H14 |
C12 |
H15 |
107.169 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.