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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
LSDA/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3113 |
-0.4570 |
0.0000 |
|
2.3560 |
-0.0067 |
0.0000 |
| H2 |
-2.7561 |
-0.9610 |
0.8862 |
|
2.8913 |
0.4000 |
0.8862 |
| H3 |
-2.7561 |
-0.9610 |
-0.8862 |
|
2.8913 |
0.4000 |
-0.8862 |
| H4 |
-2.6436 |
0.6010 |
0.0000 |
|
2.4736 |
-1.1093 |
0.0000 |
| C5 |
-0.8397 |
-0.5682 |
0.0000 |
|
0.9350 |
0.3918 |
0.0000 |
| H6 |
-0.3987 |
-1.5816 |
0.0000 |
|
0.7020 |
1.4722 |
0.0000 |
| C7 |
0.0000 |
0.4861 |
0.0000 |
|
-0.0956 |
-0.4766 |
0.0000 |
| H8 |
-0.4287 |
1.5071 |
0.0000 |
|
0.1238 |
-1.5620 |
0.0000 |
| C9 |
1.4043 |
0.3875 |
0.0000 |
|
-1.4531 |
-0.1036 |
0.0000 |
| C10 |
2.6262 |
0.3373 |
0.0000 |
|
-2.6412 |
0.1860 |
0.0000 |
| H11 |
3.7059 |
0.2816 |
0.0000 |
|
-3.6888 |
0.4531 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
C9 |
C10 |
H11 |
| C1 |
|
1.1123 |
1.1123 |
1.1089 |
1.4758 |
2.2187 |
2.4963 |
2.7207 |
3.8104 |
5.0010 |
6.0623 |
| H2 |
1.1123 |
| 1.7725 |
1.7994 |
2.1477 |
2.5939 |
3.2366 |
3.5063 |
4.4624 |
5.6072 |
6.6398 |
| H3 |
1.1123 |
1.7725 |
| 1.7994 |
2.1477 |
2.5939 |
3.2366 |
3.5063 |
4.4624 |
5.6072 |
6.6398 |
| H4 |
1.1089 |
1.7994 |
1.7994 |
| 2.1496 |
3.1310 |
2.6461 |
2.3931 |
4.0535 |
5.2764 |
6.3575 |
| C5 |
1.4758 |
2.1477 |
2.1477 |
2.1496 |
|
1.1052 |
1.3477 |
2.1156 |
2.4390 |
3.5822 |
4.6243 |
| H6 |
2.2187 |
2.5939 |
2.5939 |
3.1310 |
1.1052 |
| 2.1057 |
3.0888 |
2.6698 |
3.5821 |
4.5076 |
| C7 |
2.4963 |
3.2366 |
3.2366 |
2.6461 |
1.3477 |
2.1057 |
|
1.1074 |
1.4078 |
2.6304 |
3.7115 |
| H8 |
2.7207 |
3.5063 |
3.5063 |
2.3931 |
2.1156 |
3.0888 |
1.1074 |
| 2.1479 |
3.2712 |
4.3124 |
| C9 |
3.8104 |
4.4624 |
4.4624 |
4.0535 |
2.4390 |
2.6698 |
1.4078 |
2.1479 |
|
1.2229 |
2.3040 |
| C10 |
5.0010 |
5.6072 |
5.6072 |
5.2764 |
3.5822 |
3.5821 |
2.6304 |
3.2712 |
1.2229 |
|
1.0811 |
| H11 |
6.0623 |
6.6398 |
6.6398 |
6.3575 |
4.6243 |
4.5076 |
3.7115 |
4.3124 |
2.3040 |
1.0811 |
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Maximum atom distance is 6.6398Å
between atoms H2 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C7 |
124.218 |
|
C5 |
C7 |
C9 |
124.521 |
|
C7 |
C9 |
C10 |
178.336 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
117.837 |
|
H2 |
C1 |
H3 |
105.638 |
|
H2 |
C1 |
H4 |
108.208 |
|
H2 |
C1 |
C5 |
111.386 |
|
H3 |
C1 |
H4 |
108.208 |
|
H3 |
C1 |
C5 |
111.386 |
|
H4 |
C1 |
C5 |
111.754 |
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C5 |
C7 |
H8 |
118.688 |
|
H6 |
C5 |
C7 |
117.945 |
|
H8 |
C7 |
C9 |
116.791 |
|
C9 |
C10 |
H11 |
179.399 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.