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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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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
B3LYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3206 |
-0.4607 |
0.0000 |
|
2.3659 |
0.0093 |
0.0000 |
| H2 |
-2.7455 |
-0.9588 |
0.8757 |
|
2.8780 |
0.4171 |
0.8757 |
| H3 |
-2.7455 |
-0.9588 |
-0.8757 |
|
2.8780 |
0.4171 |
-0.8757 |
| H4 |
-2.6553 |
0.5764 |
0.0000 |
|
2.4965 |
-1.0726 |
0.0000 |
| C5 |
-0.8318 |
-0.5613 |
0.0000 |
|
0.9236 |
0.3922 |
0.0000 |
| H6 |
-0.4080 |
-1.5600 |
0.0000 |
|
0.6982 |
1.4534 |
0.0000 |
| C7 |
0.0000 |
0.4852 |
0.0000 |
|
-0.0926 |
-0.4763 |
0.0000 |
| H8 |
-0.4096 |
1.4913 |
0.0000 |
|
0.1175 |
-1.5420 |
0.0000 |
| C9 |
1.4158 |
0.3869 |
0.0000 |
|
-1.4636 |
-0.1096 |
0.0000 |
| C10 |
2.6176 |
0.3368 |
0.0000 |
|
-2.6338 |
0.1690 |
0.0000 |
| H11 |
3.6776 |
0.2877 |
0.0000 |
|
-3.6649 |
0.4195 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
C9 |
C10 |
H11 |
| C1 |
|
1.0934 |
1.0934 |
1.0898 |
1.4923 |
2.2061 |
2.5060 |
2.7317 |
3.8314 |
5.0022 |
6.0448 |
| H2 |
1.0934 |
| 1.7514 |
1.7697 |
2.1418 |
2.5676 |
3.2233 |
3.4966 |
4.4603 |
5.5865 |
6.6013 |
| H3 |
1.0934 |
1.7514 |
| 1.7697 |
2.1418 |
2.5676 |
3.2233 |
3.4966 |
4.4603 |
5.5865 |
6.6013 |
| H4 |
1.0898 |
1.7697 |
1.7697 |
| 2.1494 |
3.1008 |
2.6569 |
2.4249 |
4.0755 |
5.2784 |
6.3395 |
| C5 |
1.4923 |
2.1418 |
2.1418 |
2.1494 |
|
1.0849 |
1.3368 |
2.0955 |
2.4394 |
3.5644 |
4.5886 |
| H6 |
2.2061 |
2.5676 |
2.5676 |
3.1008 |
1.0849 |
| 2.0855 |
3.0512 |
2.6677 |
3.5710 |
4.4840 |
| C7 |
2.5060 |
3.2233 |
3.2233 |
2.6569 |
1.3368 |
2.0855 |
|
1.0862 |
1.4192 |
2.6218 |
3.6829 |
| H8 |
2.7317 |
3.4966 |
3.4966 |
2.4249 |
2.0955 |
3.0512 |
1.0862 |
| 2.1335 |
3.2399 |
4.2608 |
| C9 |
3.8314 |
4.4603 |
4.4603 |
4.0755 |
2.4394 |
2.6677 |
1.4192 |
2.1335 |
|
1.2029 |
2.2640 |
| C10 |
5.0022 |
5.5865 |
5.5865 |
5.2784 |
3.5644 |
3.5710 |
2.6218 |
3.2399 |
1.2029 |
|
1.0611 |
| H11 |
6.0448 |
6.6013 |
6.6013 |
6.3395 |
4.5886 |
4.4840 |
3.6829 |
4.2608 |
2.2640 |
1.0611 |
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Maximum atom distance is 6.6013Å
between atoms H2 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C7 |
124.611 |
|
C5 |
C7 |
C9 |
124.504 |
|
C7 |
C9 |
C10 |
178.414 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
116.859 |
|
H2 |
C1 |
H3 |
106.435 |
|
H2 |
C1 |
H4 |
108.312 |
|
H2 |
C1 |
C5 |
110.916 |
|
H3 |
C1 |
H4 |
108.312 |
|
H3 |
C1 |
C5 |
110.916 |
|
H4 |
C1 |
C5 |
111.751 |
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C5 |
C7 |
H8 |
119.368 |
|
H6 |
C5 |
C7 |
118.530 |
|
H8 |
C7 |
C9 |
116.127 |
|
C9 |
C10 |
H11 |
179.734 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.