|
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 C5H6 (3-Penten-1-yne, (E)-)
1A' CS
1910171554
InChI=1S/C5H6/c1-3-5-4-2/h1,4-5H,2H3/b5-4+ INChIKey=XAJOPMVSQIBJCW-SNAWJCMRSA-N
B2PLYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2529 |
-0.5249 |
0.0000 |
|
2.3115 |
0.0892 |
0.0000 |
| H2 |
-2.6625 |
-1.0191 |
0.8826 |
|
2.8072 |
0.4969 |
0.8826 |
| H3 |
-2.6625 |
-1.0191 |
-0.8826 |
|
2.8072 |
0.4969 |
-0.8826 |
| H4 |
-2.5814 |
0.5164 |
0.0000 |
|
2.4371 |
-0.9955 |
0.0000 |
| C5 |
-0.7849 |
-0.5970 |
0.0000 |
|
0.8837 |
0.4377 |
0.0000 |
| H6 |
-0.3288 |
-1.5352 |
0.0000 |
|
0.6133 |
1.4452 |
0.0000 |
| C7 |
0.0000 |
0.5024 |
0.0000 |
|
-0.0951 |
-0.4933 |
0.0000 |
| H8 |
-0.4660 |
1.4395 |
0.0000 |
|
0.1852 |
-1.5017 |
0.0000 |
| C9 |
1.3430 |
0.4370 |
0.0000 |
|
-1.4014 |
-0.1749 |
0.0000 |
| C10 |
2.5514 |
0.3926 |
0.0000 |
|
-2.5796 |
0.0972 |
0.0000 |
| H11 |
3.5613 |
0.3570 |
0.0000 |
|
-3.5646 |
0.3233 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
C9 |
C10 |
H11 |
| C1 |
|
1.0913 |
1.0913 |
1.0919 |
1.4697 |
2.1732 |
2.4760 |
2.6556 |
3.7223 |
4.8911 |
5.8807 |
| H2 |
1.0913 |
| 1.7652 |
1.7729 |
2.1172 |
2.5479 |
3.1911 |
3.4130 |
4.3524 |
5.4732 |
6.4350 |
| H3 |
1.0913 |
1.7652 |
| 1.7729 |
2.1172 |
2.5479 |
3.1911 |
3.4130 |
4.3524 |
5.4732 |
6.4350 |
| H4 |
1.0919 |
1.7729 |
1.7729 |
| 2.1136 |
3.0469 |
2.5815 |
2.3081 |
3.9253 |
5.1343 |
6.1449 |
| C5 |
1.4697 |
2.1172 |
2.1172 |
2.1136 |
|
1.0432 |
1.3508 |
2.0614 |
2.3658 |
3.4799 |
4.4497 |
| H6 |
2.1732 |
2.5479 |
2.5479 |
3.0469 |
1.0432 |
| 2.0639 |
2.9779 |
2.5854 |
3.4658 |
4.3259 |
| C7 |
2.4760 |
3.1911 |
3.1911 |
2.5815 |
1.3508 |
2.0639 |
|
1.0466 |
1.3446 |
2.5537 |
3.5643 |
| H8 |
2.6556 |
3.4130 |
3.4130 |
2.3081 |
2.0614 |
2.9779 |
1.0466 |
| 2.0682 |
3.1938 |
4.1703 |
| C9 |
3.7223 |
4.3524 |
4.3524 |
3.9253 |
2.3658 |
2.5854 |
1.3446 |
2.0682 |
|
1.2092 |
2.2198 |
| C10 |
4.8911 |
5.4732 |
5.4732 |
5.1343 |
3.4799 |
3.4658 |
2.5537 |
3.1938 |
1.2092 |
|
1.0106 |
| H11 |
5.8807 |
6.4350 |
6.4350 |
6.1449 |
4.4497 |
4.3259 |
3.5643 |
4.1703 |
2.2198 |
1.0106 |
|
Maximum atom distance is 6.4350Å
between atoms H2 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C7 |
122.713 |
|
C5 |
C7 |
C9 |
122.734 |
|
C7 |
C9 |
C10 |
179.312 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
118.740 |
|
H2 |
C1 |
H3 |
107.946 |
|
H2 |
C1 |
H4 |
108.596 |
|
H2 |
C1 |
C5 |
110.652 |
|
H3 |
C1 |
H4 |
108.596 |
|
H3 |
C1 |
C5 |
110.652 |
|
H4 |
C1 |
C5 |
110.324 |
|
C5 |
C7 |
H8 |
118.037 |
|
H6 |
C5 |
C7 |
118.548 |
|
H8 |
C7 |
C9 |
119.229 |
|
C9 |
C10 |
H11 |
179.920 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.