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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 C5H8 (1-pentyne)
1A' CS
1910171554
InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3 INChIKey=IBXNCJKFFQIKKY-UHFFFAOYSA-N
MP2=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.6482 |
0.2126 |
0.0000 |
|
2.6443 |
-0.2568 |
0.0000 |
| C2 |
1.4457 |
0.4145 |
0.0000 |
|
1.4961 |
0.1536 |
0.0000 |
| C3 |
0.0000 |
0.6383 |
0.0000 |
|
0.1124 |
0.6284 |
0.0000 |
| C4 |
-0.7991 |
-0.6696 |
0.0000 |
|
-0.9045 |
-0.5185 |
0.0000 |
| C5 |
-2.3026 |
-0.4180 |
0.0000 |
|
-2.3402 |
-0.0062 |
0.0000 |
| H6 |
3.6995 |
0.0365 |
0.0000 |
|
3.6482 |
-0.6153 |
0.0000 |
| H7 |
-0.2770 |
1.2346 |
0.8781 |
|
-0.0553 |
1.2640 |
0.8781 |
| H8 |
-0.2770 |
1.2346 |
-0.8781 |
|
-0.0553 |
1.2640 |
-0.8781 |
| H9 |
-0.5150 |
-1.2587 |
0.8779 |
|
-0.7285 |
-1.1484 |
0.8779 |
| H10 |
-0.5150 |
-1.2587 |
-0.8779 |
|
-0.7285 |
-1.1484 |
-0.8779 |
| H11 |
-2.8603 |
-1.3583 |
0.0000 |
|
-3.0547 |
-0.8336 |
0.0000 |
| H12 |
-2.6043 |
0.1511 |
0.8843 |
|
-2.5371 |
0.6071 |
0.8843 |
| H13 |
-2.6043 |
0.1511 |
-0.8843 |
|
-2.5371 |
0.6071 |
-0.8843 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.2193 |
2.6822 |
3.5584 |
4.9908 |
1.0660 |
3.2205 |
3.2205 |
3.5974 |
3.5974 |
5.7281 |
5.3268 |
5.3268 |
| C2 |
1.2193 |
|
1.4629 |
2.4928 |
3.8396 |
2.2854 |
2.1002 |
2.1002 |
2.7230 |
2.7230 |
4.6566 |
4.1538 |
4.1538 |
| C3 |
2.6822 |
1.4629 |
|
1.5327 |
2.5333 |
3.7482 |
1.0969 |
1.0969 |
2.1528 |
2.1528 |
3.4882 |
2.7932 |
2.7932 |
| C4 |
3.5584 |
2.4928 |
1.5327 |
|
1.5244 |
4.5537 |
2.1609 |
2.1609 |
1.0948 |
1.0948 |
2.1732 |
2.1712 |
2.1712 |
| C5 |
4.9908 |
3.8396 |
2.5333 |
1.5244 |
| 6.0193 |
2.7577 |
2.7577 |
2.1617 |
2.1617 |
1.0932 |
1.0940 |
1.0940 |
| H6 |
1.0660 |
2.2854 |
3.7482 |
4.5537 |
6.0193 |
| 4.2449 |
4.2449 |
4.4956 |
4.4956 |
6.7065 |
6.3666 |
6.3666 |
| H7 |
3.2205 |
2.1002 |
1.0969 |
2.1609 |
2.7577 |
4.2449 |
| 1.7562 |
2.5046 |
3.0588 |
3.7640 |
2.5672 |
3.1140 |
| H8 |
3.2205 |
2.1002 |
1.0969 |
2.1609 |
2.7577 |
4.2449 |
1.7562 |
| 3.0588 |
2.5046 |
3.7640 |
3.1140 |
2.5672 |
| H9 |
3.5974 |
2.7230 |
2.1528 |
1.0948 |
2.1617 |
4.4956 |
2.5046 |
3.0588 |
| 1.7559 |
2.5063 |
2.5205 |
3.0754 |
| H10 |
3.5974 |
2.7230 |
2.1528 |
1.0948 |
2.1617 |
4.4956 |
3.0588 |
2.5046 |
1.7559 |
| 2.5063 |
3.0754 |
2.5205 |
| H11 |
5.7281 |
4.6566 |
3.4882 |
2.1732 |
1.0932 |
6.7065 |
3.7640 |
3.7640 |
2.5063 |
2.5063 |
| 1.7679 |
1.7679 |
| H12 |
5.3268 |
4.1538 |
2.7932 |
2.1712 |
1.0940 |
6.3666 |
2.5672 |
3.1140 |
2.5205 |
3.0754 |
1.7679 |
| 1.7686 |
| H13 |
5.3268 |
4.1538 |
2.7932 |
2.1712 |
1.0940 |
6.3666 |
3.1140 |
2.5672 |
3.0754 |
2.5205 |
1.7679 |
1.7686 |
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Maximum atom distance is 6.7065Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.269 |
|
C2 |
C3 |
C4 |
112.624 |
|
C3 |
C4 |
C5 |
111.925 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
179.981 |
|
C2 |
C3 |
H7 |
109.431 |
|
C2 |
C3 |
H8 |
109.431 |
|
C3 |
C4 |
H9 |
108.897 |
|
C3 |
C4 |
H10 |
108.897 |
|
C4 |
C3 |
H7 |
109.401 |
|
C4 |
C3 |
H8 |
109.401 |
|
C4 |
C5 |
H11 |
111.176 |
|
C4 |
C5 |
H12 |
110.971 |
|
C4 |
C5 |
H13 |
110.971 |
|
C5 |
C4 |
H9 |
110.169 |
|
C5 |
C4 |
H10 |
110.169 |
|
H7 |
C3 |
H8 |
106.358 |
|
H9 |
C4 |
H10 |
106.628 |
|
H11 |
C5 |
H12 |
107.857 |
|
H11 |
C5 |
H13 |
107.857 |
|
H12 |
C5 |
H13 |
107.862 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.