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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
BLYP/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3452 |
-0.4900 |
0.0000 |
|
2.3959 |
0.0103 |
0.0000 |
| H2 |
-2.7786 |
-0.9919 |
0.8861 |
|
2.9210 |
0.4152 |
0.8861 |
| H3 |
-2.7786 |
-0.9919 |
-0.8861 |
|
2.9210 |
0.4152 |
-0.8861 |
| H4 |
-2.6862 |
0.5585 |
0.0000 |
|
2.5199 |
-1.0853 |
0.0000 |
| C5 |
-0.8386 |
-0.5862 |
0.0000 |
|
0.9391 |
0.4064 |
0.0000 |
| H6 |
-0.4089 |
-1.5957 |
0.0000 |
|
0.7203 |
1.4814 |
0.0000 |
| C7 |
0.0000 |
0.4858 |
0.0000 |
|
-0.0973 |
-0.4760 |
0.0000 |
| H8 |
-0.4347 |
1.4948 |
0.0000 |
|
0.1264 |
-1.5516 |
0.0000 |
| C9 |
1.4255 |
0.4095 |
0.0000 |
|
-1.4786 |
-0.1156 |
0.0000 |
| C10 |
2.6524 |
0.3784 |
0.0000 |
|
-2.6744 |
0.1606 |
0.0000 |
| H11 |
3.7228 |
0.3419 |
0.0000 |
|
-3.7158 |
0.4108 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
C9 |
C10 |
H11 |
| C1 |
|
1.1067 |
1.1067 |
1.1026 |
1.5097 |
2.2298 |
2.5402 |
2.7549 |
3.8765 |
5.0725 |
6.1248 |
| H2 |
1.1067 |
| 1.7722 |
1.7881 |
2.1710 |
2.6010 |
3.2695 |
3.5303 |
4.5193 |
5.6709 |
6.6957 |
| H3 |
1.1067 |
1.7722 |
| 1.7881 |
2.1710 |
2.6010 |
3.2695 |
3.5303 |
4.5193 |
5.6709 |
6.6957 |
| H4 |
1.1026 |
1.7881 |
1.7881 |
| 2.1735 |
3.1347 |
2.6872 |
2.4384 |
4.1144 |
5.3416 |
6.4126 |
| C5 |
1.5097 |
2.1710 |
2.1710 |
2.1735 |
|
1.0971 |
1.3611 |
2.1199 |
2.4734 |
3.6218 |
4.6549 |
| H6 |
2.2298 |
2.6010 |
2.6010 |
3.1347 |
1.0971 |
| 2.1213 |
3.0906 |
2.7177 |
3.6426 |
4.5634 |
| C7 |
2.5402 |
3.2695 |
3.2695 |
2.6872 |
1.3611 |
2.1213 |
|
1.0986 |
1.4276 |
2.6546 |
3.7256 |
| H8 |
2.7549 |
3.5303 |
3.5303 |
2.4384 |
2.1199 |
3.0906 |
1.0986 |
| 2.1536 |
3.2827 |
4.3143 |
| C9 |
3.8765 |
4.5193 |
4.5193 |
4.1144 |
2.4734 |
2.7177 |
1.4276 |
2.1536 |
|
1.2273 |
2.2983 |
| C10 |
5.0725 |
5.6709 |
5.6709 |
5.3416 |
3.6218 |
3.6426 |
2.6546 |
3.2827 |
1.2273 |
|
1.0710 |
| H11 |
6.1248 |
6.6957 |
6.6957 |
6.4126 |
4.6549 |
4.5634 |
3.7256 |
4.3143 |
2.2983 |
1.0710 |
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Maximum atom distance is 6.6957Å
between atoms H2 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C7 |
124.380 |
|
C5 |
C7 |
C9 |
124.967 |
|
C7 |
C9 |
C10 |
178.385 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
116.715 |
|
H2 |
C1 |
H3 |
106.380 |
|
H2 |
C1 |
H4 |
108.067 |
|
H2 |
C1 |
C5 |
111.218 |
|
H3 |
C1 |
H4 |
108.067 |
|
H3 |
C1 |
C5 |
111.218 |
|
H4 |
C1 |
C5 |
111.669 |
|
C5 |
C7 |
H8 |
118.658 |
|
H6 |
C5 |
C7 |
118.905 |
|
H8 |
C7 |
C9 |
116.374 |
|
C9 |
C10 |
H11 |
179.499 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.