|
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 C5H10 (2-Pentene, (Z)-)
1A C1
1910171554
InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3/b5-3- INChIKey=QMMOXUPEWRXHJS-HYXAFXHYSA-N
B3PW91/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.1957 |
-0.2792 |
-0.4092 |
|
-2.1936 |
-0.3099 |
-0.3982 |
| H2 |
2.6808 |
0.6971 |
-0.5282 |
|
-2.6876 |
0.6584 |
-0.5434 |
| H3 |
2.9530 |
-0.9869 |
-0.0529 |
|
-2.9441 |
-1.0143 |
-0.0216 |
| H4 |
1.8629 |
-0.6061 |
-1.4005 |
|
-1.8590 |
-0.6610 |
-1.3806 |
| C5 |
1.0150 |
-0.1950 |
0.5655 |
|
-1.0126 |
-0.1884 |
0.5721 |
| H6 |
0.5648 |
-1.1869 |
0.6835 |
|
-0.5534 |
-1.1726 |
0.7167 |
| H7 |
1.3970 |
0.0868 |
1.5584 |
|
-1.3959 |
0.1173 |
1.5574 |
| C8 |
-2.0732 |
-0.6705 |
-0.0846 |
|
2.0791 |
-0.6541 |
-0.0690 |
| H9 |
-2.5282 |
-0.8973 |
-1.0582 |
|
2.5349 |
-0.9036 |
-1.0366 |
| H10 |
-1.4555 |
-1.5258 |
0.2026 |
|
1.4693 |
-1.5066 |
0.2425 |
| H11 |
-2.8992 |
-0.5983 |
0.6360 |
|
2.9052 |
-0.5547 |
0.6481 |
| C12 |
-0.0103 |
0.8140 |
0.1350 |
|
0.0031 |
0.8175 |
0.1125 |
| H13 |
0.3719 |
1.8317 |
0.0308 |
|
-0.3882 |
1.8285 |
-0.0191 |
| C14 |
-1.3038 |
0.6144 |
-0.1436 |
|
1.2980 |
0.6218 |
-0.1623 |
| H15 |
-1.8881 |
1.4835 |
-0.4498 |
|
1.8743 |
1.4873 |
-0.4931 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
H11 |
C12 |
H13 |
C14 |
H15 |
| C1 |
|
1.0967 |
1.0960 |
1.0956 |
1.5333 |
2.1628 |
2.1548 |
4.2991 |
4.8082 |
3.9063 |
5.2107 |
2.5214 |
2.8241 |
3.6215 |
4.4482 |
| H2 |
1.0967 |
| 1.7708 |
1.7687 |
2.1833 |
3.0814 |
2.5248 |
4.9667 |
5.4733 |
4.7523 |
5.8455 |
2.7741 |
2.6327 |
4.0040 |
4.6368 |
| H3 |
1.0960 |
1.7708 |
| 1.7746 |
2.1830 |
2.5071 |
2.4840 |
5.0363 |
5.5733 |
4.4486 |
5.9054 |
3.4727 |
3.8228 |
4.5489 |
5.4495 |
| H4 |
1.0956 |
1.7687 |
1.7746 |
| 2.1801 |
2.5229 |
3.0744 |
4.1508 |
4.4140 |
3.7983 |
5.1793 |
2.8077 |
3.1961 |
3.6190 |
4.3978 |
| C5 |
1.5333 |
2.1833 |
2.1830 |
2.1801 |
|
1.0957 |
1.1006 |
3.1915 |
3.9603 |
2.8295 |
3.9355 |
1.5015 |
2.1925 |
2.5563 |
3.5038 |
| H6 |
2.1628 |
3.0814 |
2.5071 |
2.5229 |
1.0957 |
| 1.7551 |
2.7957 |
3.5615 |
2.1042 |
3.5140 |
2.1529 |
3.0944 |
2.7240 |
3.7990 |
| H7 |
2.1548 |
2.5248 |
2.4840 |
3.0744 |
1.1006 |
1.7551 |
| 3.9135 |
4.8189 |
3.5462 |
4.4472 |
2.1296 |
2.5356 |
3.2356 |
4.0958 |
| C8 |
4.2991 |
4.9667 |
5.0363 |
4.1508 |
3.1915 |
2.7957 |
3.9135 |
|
1.0983 |
1.0935 |
1.0985 |
2.5511 |
3.5005 |
1.4989 |
2.1926 |
| H9 |
4.8082 |
5.4733 |
5.5733 |
4.4140 |
3.9603 |
3.5615 |
4.8189 |
1.0983 |
| 1.7707 |
1.7599 |
3.2699 |
4.1285 |
2.1496 |
2.5393 |
| H10 |
3.9063 |
4.7523 |
4.4486 |
3.7983 |
2.8295 |
2.1042 |
3.5462 |
1.0935 |
1.7707 |
| 1.7699 |
2.7510 |
3.8265 |
2.1733 |
3.1095 |
| H11 |
5.2107 |
5.8455 |
5.9054 |
5.1793 |
3.9355 |
3.5140 |
4.4472 |
1.0985 |
1.7599 |
1.7699 |
| 3.2545 |
4.1196 |
2.1503 |
2.5564 |
| C12 |
2.5214 |
2.7741 |
3.4727 |
2.8077 |
1.5015 |
2.1529 |
2.1296 |
2.5511 |
3.2699 |
2.7510 |
3.2545 |
|
1.0921 |
1.3381 |
2.0776 |
| H13 |
2.8241 |
2.6327 |
3.8228 |
3.1961 |
2.1925 |
3.0944 |
2.5356 |
3.5005 |
4.1285 |
3.8265 |
4.1196 |
1.0921 |
| 2.0785 |
2.3367 |
| C14 |
3.6215 |
4.0040 |
4.5489 |
3.6190 |
2.5563 |
2.7240 |
3.2356 |
1.4989 |
2.1496 |
2.1733 |
2.1503 |
1.3381 |
2.0785 |
|
1.0912 |
| H15 |
4.4482 |
4.6368 |
5.4495 |
4.3978 |
3.5038 |
3.7990 |
4.0958 |
2.1926 |
2.5393 |
3.1095 |
2.5564 |
2.0776 |
2.3367 |
1.0912 |
|
Maximum atom distance is 5.9054Å
between atoms H3 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C12 |
112.360 |
|
C5 |
C12 |
C14 |
128.278 |
|
C8 |
C14 |
C12 |
128.021 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
109.581 |
|
C1 |
C5 |
H7 |
108.679 |
|
H2 |
C1 |
H3 |
107.725 |
|
H2 |
C1 |
H4 |
107.568 |
|
H2 |
C1 |
C5 |
111.146 |
|
H3 |
C1 |
H4 |
108.135 |
|
H3 |
C1 |
C5 |
111.155 |
|
H4 |
C1 |
C5 |
110.956 |
|
C5 |
C12 |
H13 |
114.496 |
|
H6 |
C5 |
H7 |
106.096 |
|
H6 |
C5 |
C12 |
111.019 |
|
H7 |
C5 |
C12 |
108.882 |
|
C8 |
C14 |
H15 |
114.767 |
|
H9 |
C8 |
H10 |
107.779 |
|
H9 |
C8 |
H11 |
106.474 |
|
H9 |
C8 |
C14 |
110.779 |
|
H10 |
C8 |
H11 |
107.696 |
|
H10 |
C8 |
C14 |
113.008 |
|
H11 |
C8 |
C14 |
110.821 |
|
C12 |
C14 |
H15 |
117.211 |
|
H13 |
C12 |
C14 |
117.221 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.