|
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
BLYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3795 |
-0.4603 |
0.0000 |
|
2.4229 |
-0.0556 |
0.0000 |
| H2 |
-2.8064 |
-0.9631 |
0.8956 |
|
2.9470 |
0.3450 |
0.8956 |
| H3 |
-2.8064 |
-0.9631 |
-0.8956 |
|
2.9470 |
0.3450 |
-0.8956 |
| H4 |
-2.7028 |
0.5994 |
0.0000 |
|
2.5138 |
-1.1598 |
0.0000 |
| C5 |
-0.8450 |
-0.5713 |
0.0000 |
|
0.9471 |
0.3788 |
0.0000 |
| H6 |
-0.4255 |
-1.5975 |
0.0000 |
|
0.7551 |
1.4707 |
0.0000 |
| C7 |
0.0000 |
0.5022 |
0.0000 |
|
-0.1067 |
-0.4908 |
0.0000 |
| H8 |
-0.4186 |
1.5307 |
0.0000 |
|
0.0839 |
-1.5847 |
0.0000 |
| C9 |
1.4528 |
0.3965 |
0.0000 |
|
-1.5039 |
-0.0788 |
0.0000 |
| C10 |
2.6721 |
0.3227 |
0.0000 |
|
-2.6797 |
0.2522 |
0.0000 |
| H11 |
3.7568 |
0.2550 |
0.0000 |
|
-3.7252 |
0.5488 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
C9 |
C10 |
H11 |
| C1 |
|
1.1123 |
1.1123 |
1.1079 |
1.5385 |
2.2608 |
2.5668 |
2.7945 |
3.9269 |
5.1119 |
6.1778 |
| H2 |
1.1123 |
| 1.7913 |
1.8040 |
2.1916 |
2.6218 |
3.2902 |
3.5669 |
4.5598 |
5.6983 |
6.7351 |
| H3 |
1.1123 |
1.7913 |
| 1.8040 |
2.1916 |
2.6218 |
3.2902 |
3.5669 |
4.5598 |
5.6983 |
6.7351 |
| H4 |
1.1079 |
1.8040 |
1.8040 |
| 2.1960 |
3.1643 |
2.7046 |
2.4668 |
4.1606 |
5.3821 |
6.4688 |
| C5 |
1.5385 |
2.1916 |
2.1916 |
2.1960 |
|
1.1086 |
1.3662 |
2.1448 |
2.4933 |
3.6290 |
4.6754 |
| H6 |
2.2608 |
2.6218 |
2.6218 |
3.1643 |
1.1086 |
| 2.1424 |
3.1282 |
2.7393 |
3.6445 |
4.5741 |
| C7 |
2.5668 |
3.2902 |
3.2902 |
2.7046 |
1.3662 |
2.1424 |
|
1.1104 |
1.4567 |
2.6781 |
3.7649 |
| H8 |
2.7945 |
3.5669 |
3.5669 |
2.4668 |
2.1448 |
3.1282 |
1.1104 |
| 2.1883 |
3.3184 |
4.3659 |
| C9 |
3.9269 |
4.5598 |
4.5598 |
4.1606 |
2.4933 |
2.7393 |
1.4567 |
2.1883 |
|
1.2215 |
2.3083 |
| C10 |
5.1119 |
5.6983 |
5.6983 |
5.3821 |
3.6290 |
3.6445 |
2.6781 |
3.3184 |
1.2215 |
|
1.0868 |
| H11 |
6.1778 |
6.7351 |
6.7351 |
6.4688 |
4.6754 |
4.5741 |
3.7649 |
4.3659 |
2.3083 |
1.0868 |
|
Maximum atom distance is 6.7351Å
between atoms H2 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C7 |
124.068 |
|
C5 |
C7 |
C9 |
124.043 |
|
C7 |
C9 |
C10 |
179.298 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
116.374 |
|
H2 |
C1 |
H3 |
107.258 |
|
H2 |
C1 |
H4 |
108.682 |
|
H2 |
C1 |
C5 |
110.501 |
|
H3 |
C1 |
H4 |
108.682 |
|
H3 |
C1 |
C5 |
110.501 |
|
H4 |
C1 |
C5 |
111.107 |
|
C5 |
C7 |
H8 |
119.647 |
|
H6 |
C5 |
C7 |
119.558 |
|
H8 |
C7 |
C9 |
116.310 |
|
C9 |
C10 |
H11 |
179.888 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.