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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
B1B95/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3215 |
-0.4470 |
0.0000 |
|
2.3641 |
0.0106 |
0.0000 |
| H2 |
-2.7523 |
-0.9411 |
0.8773 |
|
2.8787 |
0.4166 |
0.8773 |
| H3 |
-2.7523 |
-0.9411 |
-0.8773 |
|
2.8787 |
0.4166 |
-0.8773 |
| H4 |
-2.6476 |
0.5949 |
0.0000 |
|
2.4922 |
-1.0735 |
0.0000 |
| C5 |
-0.8363 |
-0.5576 |
0.0000 |
|
0.9249 |
0.3936 |
0.0000 |
| H6 |
-0.4133 |
-1.5592 |
0.0000 |
|
0.6941 |
1.4561 |
0.0000 |
| C7 |
0.0000 |
0.4899 |
0.0000 |
|
-0.0905 |
-0.4814 |
0.0000 |
| H8 |
-0.4089 |
1.4989 |
0.0000 |
|
0.1251 |
-1.5486 |
0.0000 |
| C9 |
1.4153 |
0.3801 |
0.0000 |
|
-1.4611 |
-0.1122 |
0.0000 |
| C10 |
2.6238 |
0.3173 |
0.0000 |
|
-2.6373 |
0.1727 |
0.0000 |
| H11 |
3.6866 |
0.2519 |
0.0000 |
|
-3.6697 |
0.4331 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
C9 |
C10 |
H11 |
| C1 |
|
1.0951 |
1.0951 |
1.0917 |
1.4893 |
2.2087 |
2.5034 |
2.7285 |
3.8272 |
5.0041 |
6.0487 |
| H2 |
1.0951 |
| 1.7546 |
1.7719 |
2.1419 |
2.5735 |
3.2237 |
3.4949 |
4.4591 |
5.5907 |
6.6070 |
| H3 |
1.0951 |
1.7546 |
| 1.7719 |
2.1419 |
2.5735 |
3.2237 |
3.4949 |
4.4591 |
5.5907 |
6.6070 |
| H4 |
1.0917 |
1.7719 |
1.7719 |
| 2.1469 |
3.1036 |
2.6497 |
2.4143 |
4.0685 |
5.2787 |
6.3435 |
| C5 |
1.4893 |
2.1419 |
2.1419 |
2.1469 |
|
1.0873 |
1.3404 |
2.1004 |
2.4390 |
3.5690 |
4.5948 |
| H6 |
2.2087 |
2.5735 |
2.5735 |
3.1036 |
1.0873 |
| 2.0903 |
3.0581 |
2.6654 |
3.5701 |
4.4821 |
| C7 |
2.5034 |
3.2237 |
3.2237 |
2.6497 |
1.3404 |
2.0903 |
|
1.0887 |
1.4195 |
2.6295 |
3.6943 |
| H8 |
2.7285 |
3.4949 |
3.4949 |
2.4143 |
2.1004 |
3.0581 |
1.0887 |
| 2.1399 |
3.2548 |
4.2811 |
| C9 |
3.8272 |
4.4591 |
4.4591 |
4.0685 |
2.4390 |
2.6654 |
1.4195 |
2.1399 |
|
1.2102 |
2.2750 |
| C10 |
5.0041 |
5.5907 |
5.5907 |
5.2787 |
3.5690 |
3.5701 |
2.6295 |
3.2548 |
1.2102 |
|
1.0648 |
| H11 |
6.0487 |
6.6070 |
6.6070 |
6.3435 |
4.5948 |
4.4821 |
3.6943 |
4.2811 |
2.2750 |
1.0648 |
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Maximum atom distance is 6.6070Å
between atoms H2 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C7 |
124.346 |
|
C5 |
C7 |
C9 |
124.167 |
|
C7 |
C9 |
C10 |
178.536 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
117.155 |
|
H2 |
C1 |
H3 |
106.469 |
|
H2 |
C1 |
H4 |
108.243 |
|
H2 |
C1 |
C5 |
111.025 |
|
H3 |
C1 |
H4 |
108.243 |
|
H3 |
C1 |
C5 |
111.025 |
|
H4 |
C1 |
C5 |
111.636 |
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C5 |
C7 |
H8 |
119.337 |
|
H6 |
C5 |
C7 |
118.499 |
|
H8 |
C7 |
C9 |
116.496 |
|
C9 |
C10 |
H11 |
179.453 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.