|
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
HF/CEP-121G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2041 |
-0.6927 |
0.0000 |
|
-2.3103 |
-0.0075 |
0.0000 |
| H2 |
-2.5599 |
-1.2308 |
0.8760 |
|
-2.8098 |
-0.4158 |
0.8760 |
| H3 |
-2.5599 |
-1.2308 |
-0.8760 |
|
-2.8098 |
-0.4158 |
-0.8760 |
| H4 |
-2.6491 |
0.2973 |
0.0000 |
|
-2.4416 |
1.0699 |
0.0000 |
| C5 |
-0.6964 |
-0.6204 |
0.0000 |
|
-0.8491 |
-0.3858 |
0.0000 |
| H6 |
-0.1628 |
-1.5591 |
0.0000 |
|
-0.6181 |
-1.4406 |
0.0000 |
| C7 |
0.0000 |
0.5141 |
0.0000 |
|
0.1525 |
0.4909 |
0.0000 |
| H8 |
-0.5045 |
1.4676 |
0.0000 |
|
-0.0463 |
1.5512 |
0.0000 |
| C9 |
1.4476 |
0.5613 |
0.0000 |
|
1.5490 |
0.1064 |
0.0000 |
| C10 |
2.6381 |
0.6303 |
0.0000 |
|
2.7063 |
-0.1808 |
0.0000 |
| H11 |
3.6952 |
0.6856 |
0.0000 |
|
3.7322 |
-0.4417 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
C9 |
C10 |
H11 |
| C1 |
|
1.0879 |
1.0879 |
1.0854 |
1.5094 |
2.2176 |
2.5128 |
2.7487 |
3.8610 |
5.0196 |
6.0581 |
| H2 |
1.0879 |
| 1.7521 |
1.7636 |
2.1477 |
2.5732 |
3.2194 |
3.5033 |
4.4765 |
5.5901 |
6.6004 |
| H3 |
1.0879 |
1.7521 |
| 1.7636 |
2.1477 |
2.5732 |
3.2194 |
3.5033 |
4.4765 |
5.5901 |
6.6004 |
| H4 |
1.0854 |
1.7636 |
1.7636 |
| 2.1576 |
3.1029 |
2.6579 |
2.4431 |
4.1052 |
5.2976 |
6.3561 |
| C5 |
1.5094 |
2.1477 |
2.1477 |
2.1576 |
|
1.0798 |
1.3312 |
2.0968 |
2.4481 |
3.5613 |
4.5816 |
| H6 |
2.2176 |
2.5732 |
2.5732 |
3.1029 |
1.0798 |
| 2.0796 |
3.0459 |
2.6626 |
3.5551 |
4.4635 |
| C7 |
2.5128 |
3.2194 |
3.2194 |
2.6579 |
1.3312 |
2.0796 |
|
1.0788 |
1.4484 |
2.6406 |
3.6992 |
| H8 |
2.7487 |
3.5033 |
3.5033 |
2.4431 |
2.0968 |
3.0459 |
1.0788 |
| 2.1523 |
3.2522 |
4.2719 |
| C9 |
3.8610 |
4.4765 |
4.4765 |
4.1052 |
2.4481 |
2.6626 |
1.4484 |
2.1523 |
|
1.1924 |
2.2510 |
| C10 |
5.0196 |
5.5901 |
5.5901 |
5.2976 |
3.5613 |
3.5551 |
2.6406 |
3.2522 |
1.1924 |
|
1.0586 |
| H11 |
6.0581 |
6.6004 |
6.6004 |
6.3561 |
4.5816 |
4.4635 |
3.6992 |
4.2719 |
2.2510 |
1.0586 |
|
Maximum atom distance is 6.6004Å
between atoms H2 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C7 |
124.287 |
|
C5 |
C7 |
C9 |
123.410 |
|
C7 |
C9 |
C10 |
178.546 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
116.870 |
|
H2 |
C1 |
H3 |
107.266 |
|
H2 |
C1 |
H4 |
108.485 |
|
H2 |
C1 |
C5 |
110.508 |
|
H3 |
C1 |
H4 |
108.485 |
|
H3 |
C1 |
C5 |
110.508 |
|
H4 |
C1 |
C5 |
111.460 |
|
C5 |
C7 |
H8 |
120.575 |
|
H6 |
C5 |
C7 |
118.843 |
|
H8 |
C7 |
C9 |
116.016 |
|
C9 |
C10 |
H11 |
179.673 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.