|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH2CHCH2CH2CH3 (1-pentene)
1A C1
1910171554
InChI=1S/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3 INChIKey=YWAKXRMUMFPDSH-UHFFFAOYSA-N
QCISD/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.4768 |
-0.2272 |
-0.3047 |
|
-2.4752 |
-0.2740 |
0.2787 |
| C2 |
1.4143 |
0.3516 |
0.2687 |
|
-1.4159 |
0.3839 |
-0.2093 |
| C3 |
0.0698 |
-0.3025 |
0.4462 |
|
-0.0713 |
-0.2349 |
-0.4850 |
| C4 |
-1.0518 |
0.4456 |
-0.2879 |
|
1.0523 |
0.4015 |
0.3451 |
| C5 |
-2.4228 |
-0.2004 |
-0.0817 |
|
2.4234 |
-0.2051 |
0.0421 |
| H6 |
3.4250 |
0.2949 |
-0.4168 |
|
-3.4236 |
0.2244 |
0.4688 |
| H7 |
2.4375 |
-1.2491 |
-0.6812 |
|
-2.4327 |
-1.3396 |
0.5031 |
| H8 |
1.4986 |
1.3801 |
0.6304 |
|
-1.5033 |
1.4537 |
-0.4181 |
| H9 |
0.1165 |
-1.3415 |
0.0875 |
|
-0.1149 |
-1.3150 |
-0.2801 |
| H10 |
-0.1778 |
-0.3513 |
1.5190 |
|
0.1718 |
-0.1276 |
-1.5546 |
| H11 |
-1.0785 |
1.4897 |
0.0587 |
|
1.0761 |
1.4847 |
0.1530 |
| H12 |
-0.8124 |
0.4824 |
-1.3604 |
|
0.8175 |
0.2822 |
1.4125 |
| H13 |
-3.2079 |
0.3479 |
-0.6172 |
|
3.2100 |
0.2616 |
0.6481 |
| H14 |
-2.4273 |
-1.2361 |
-0.4464 |
|
2.4310 |
-1.2826 |
0.2531 |
| H15 |
-2.6916 |
-0.2199 |
0.9828 |
|
2.6877 |
-0.0698 |
-1.0151 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.3390 |
2.5226 |
3.5922 |
4.9048 |
1.0882 |
1.0898 |
2.1011 |
2.6395 |
3.2232 |
3.9649 |
3.5266 |
5.7223 |
5.0089 |
5.3264 |
| C2 |
1.3390 |
|
1.5056 |
2.5298 |
3.8924 |
2.1251 |
2.1241 |
1.0935 |
2.1410 |
2.1429 |
2.7483 |
2.7620 |
4.7063 |
4.2178 |
4.2065 |
| C3 |
2.5226 |
1.5056 |
|
1.5351 |
2.5499 |
3.5155 |
2.7880 |
2.2151 |
1.1002 |
1.1021 |
2.1635 |
2.1582 |
3.5067 |
2.8114 |
2.8143 |
| C4 |
3.5922 |
2.5298 |
1.5351 |
|
1.5296 |
4.4812 |
3.8989 |
2.8672 |
2.1678 |
2.1596 |
1.1004 |
1.0994 |
2.1833 |
2.1784 |
2.1787 |
| C5 |
4.9048 |
3.8924 |
2.5499 |
1.5296 |
| 5.8783 |
5.0081 |
4.2875 |
2.7890 |
2.7613 |
2.1640 |
2.1667 |
1.0972 |
1.0980 |
1.0981 |
| H6 |
1.0882 |
2.1251 |
3.5155 |
4.4812 |
5.8783 |
| 1.8518 |
2.4465 |
3.7254 |
4.1407 |
4.6835 |
4.3452 |
6.6362 |
6.0493 |
6.2958 |
| H7 |
1.0898 |
2.1241 |
2.7880 |
3.8989 |
5.0081 |
1.8518 |
| 3.0845 |
2.4467 |
3.5336 |
4.5178 |
3.7444 |
5.8672 |
4.8704 |
5.4895 |
| H8 |
2.1011 |
1.0935 |
2.2151 |
2.8672 |
4.2875 |
2.4465 |
3.0845 |
| 3.1004 |
2.5686 |
2.6421 |
3.1795 |
4.9773 |
4.8391 |
4.4991 |
| H9 |
2.6395 |
2.1410 |
1.1002 |
2.1678 |
2.7890 |
3.7254 |
2.4467 |
3.1004 |
| 1.7653 |
3.0732 |
2.5071 |
3.7950 |
2.6013 |
3.1535 |
| H10 |
3.2232 |
2.1429 |
1.1021 |
2.1596 |
2.7613 |
4.1407 |
3.5336 |
2.5686 |
1.7653 |
| 2.5166 |
3.0641 |
3.7728 |
3.1154 |
2.5737 |
| H11 |
3.9649 |
2.7483 |
2.1635 |
1.1004 |
2.1640 |
4.6835 |
4.5178 |
2.6421 |
3.0732 |
2.5166 |
| 1.7604 |
2.5089 |
3.0828 |
2.5255 |
| H12 |
3.5266 |
2.7620 |
2.1582 |
1.0994 |
2.1667 |
4.3452 |
3.7444 |
3.1795 |
2.5071 |
3.0641 |
1.7604 |
| 2.5118 |
2.5291 |
3.0847 |
| H13 |
5.7223 |
4.7063 |
3.5067 |
2.1833 |
1.0972 |
6.6362 |
5.8672 |
4.9773 |
3.7950 |
3.7728 |
2.5089 |
2.5118 |
| 1.7741 |
1.7745 |
| H14 |
5.0089 |
4.2178 |
2.8114 |
2.1784 |
1.0980 |
6.0493 |
4.8704 |
4.8391 |
2.6013 |
3.1154 |
3.0828 |
2.5291 |
1.7741 |
| 1.7735 |
| H15 |
5.3264 |
4.2065 |
2.8143 |
2.1787 |
1.0981 |
6.2958 |
5.4895 |
4.4991 |
3.1535 |
2.5737 |
2.5255 |
3.0847 |
1.7745 |
1.7735 |
|
Maximum atom distance is 6.6362Å
between atoms H6 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.840 |
|
C2 |
C3 |
C4 |
112.600 |
|
C3 |
C4 |
C5 |
112.618 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
119.145 |
|
C2 |
C1 |
H6 |
121.880 |
|
C2 |
C1 |
H7 |
121.641 |
|
C2 |
C3 |
H9 |
109.512 |
|
C2 |
C3 |
H10 |
109.551 |
|
C3 |
C2 |
H8 |
116.009 |
|
C3 |
C4 |
H11 |
109.238 |
|
C3 |
C4 |
H12 |
108.886 |
|
C4 |
C3 |
H9 |
109.588 |
|
C4 |
C3 |
H10 |
108.842 |
|
C4 |
C5 |
H13 |
111.378 |
|
C4 |
C5 |
H14 |
110.932 |
|
C4 |
C5 |
H15 |
110.953 |
|
C5 |
C4 |
H11 |
109.660 |
|
C5 |
C4 |
H12 |
109.928 |
|
H6 |
C1 |
H7 |
116.478 |
|
H9 |
C3 |
H10 |
106.564 |
|
H11 |
C4 |
H12 |
106.309 |
|
H13 |
C5 |
H14 |
107.837 |
|
H13 |
C5 |
H15 |
107.870 |
|
H14 |
C5 |
H15 |
107.714 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.