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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 C5H10O (3-Pentanone)
1A1 C2V
1910171554
InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3 INChIKey=FDPIMTJIUBPUKL-UHFFFAOYSA-N
HF/3-21G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.2704 |
|
1.2704 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0589 |
|
0.0589 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2866 |
-0.7480 |
|
-0.7480 |
0.0000 |
1.2866 |
| C4 |
0.0000 |
-1.2866 |
-0.7480 |
|
-0.7480 |
0.0000 |
-1.2866 |
| C5 |
0.0000 |
2.5302 |
0.1495 |
|
0.1495 |
0.0000 |
2.5302 |
| C6 |
0.0000 |
-2.5302 |
0.1495 |
|
0.1495 |
0.0000 |
-2.5302 |
| H7 |
0.8715 |
1.2813 |
-1.3970 |
|
-1.3970 |
0.8715 |
1.2813 |
| H8 |
-0.8715 |
1.2813 |
-1.3970 |
|
-1.3970 |
-0.8715 |
1.2813 |
| H9 |
-0.8715 |
-1.2813 |
-1.3970 |
|
-1.3970 |
-0.8715 |
-1.2813 |
| H10 |
0.8715 |
-1.2813 |
-1.3970 |
|
-1.3970 |
0.8715 |
-1.2813 |
| H11 |
0.0000 |
3.4329 |
-0.4494 |
|
-0.4494 |
0.0000 |
3.4329 |
| H12 |
-0.8738 |
2.5357 |
0.7879 |
|
0.7879 |
-0.8738 |
2.5357 |
| H13 |
0.8738 |
2.5357 |
0.7879 |
|
0.7879 |
0.8738 |
2.5357 |
| H14 |
0.0000 |
-3.4329 |
-0.4494 |
|
-0.4494 |
0.0000 |
-3.4329 |
| H15 |
0.8738 |
-2.5357 |
0.7879 |
|
0.7879 |
0.8738 |
-2.5357 |
| H16 |
-0.8738 |
-2.5357 |
0.7879 |
|
0.7879 |
-0.8738 |
-2.5357 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.2115 |
2.3935 |
2.3935 |
2.7674 |
2.7674 |
3.0848 |
3.0848 |
3.0848 |
3.0848 |
3.8396 |
2.7251 |
2.7251 |
3.8396 |
2.7251 |
2.7251 |
| C2 |
1.2115 |
|
1.5186 |
1.5186 |
2.5319 |
2.5319 |
2.1262 |
2.1262 |
2.1262 |
2.1262 |
3.4704 |
2.7794 |
2.7794 |
3.4704 |
2.7794 |
2.7794 |
| C3 |
2.3935 |
1.5186 |
| 2.5731 |
1.5337 |
3.9209 |
1.0866 |
1.0866 |
2.7883 |
2.7883 |
2.1670 |
2.1640 |
2.1640 |
4.7289 |
4.2110 |
4.2110 |
| C4 |
2.3935 |
1.5186 |
2.5731 |
| 3.9209 |
1.5337 |
2.7883 |
2.7883 |
1.0866 |
1.0866 |
4.7289 |
4.2110 |
4.2110 |
2.1670 |
2.1640 |
2.1640 |
| C5 |
2.7674 |
2.5319 |
1.5337 |
3.9209 |
| 5.0605 |
2.1705 |
2.1705 |
4.2047 |
4.2047 |
1.0833 |
1.0821 |
1.0821 |
5.9932 |
5.1803 |
5.1803 |
| C6 |
2.7674 |
2.5319 |
3.9209 |
1.5337 |
5.0605 |
| 4.2047 |
4.2047 |
2.1705 |
2.1705 |
5.9932 |
5.1803 |
5.1803 |
1.0833 |
1.0821 |
1.0821 |
| H7 |
3.0848 |
2.1262 |
1.0866 |
2.7883 |
2.1705 |
4.2047 |
| 1.7430 |
3.0992 |
2.5627 |
2.5073 |
3.0648 |
2.5194 |
4.8869 |
4.3982 |
4.7318 |
| H8 |
3.0848 |
2.1262 |
1.0866 |
2.7883 |
2.1705 |
4.2047 |
1.7430 |
| 2.5627 |
3.0992 |
2.5073 |
2.5194 |
3.0648 |
4.8869 |
4.7318 |
4.3982 |
| H9 |
3.0848 |
2.1262 |
2.7883 |
1.0866 |
4.2047 |
2.1705 |
3.0992 |
2.5627 |
| 1.7430 |
4.8869 |
4.3982 |
4.7318 |
2.5073 |
3.0648 |
2.5194 |
| H10 |
3.0848 |
2.1262 |
2.7883 |
1.0866 |
4.2047 |
2.1705 |
2.5627 |
3.0992 |
1.7430 |
| 4.8869 |
4.7318 |
4.3982 |
2.5073 |
2.5194 |
3.0648 |
| H11 |
3.8396 |
3.4704 |
2.1670 |
4.7289 |
1.0833 |
5.9932 |
2.5073 |
2.5073 |
4.8869 |
4.8869 |
| 1.7605 |
1.7605 |
6.8659 |
6.1579 |
6.1579 |
| H12 |
2.7251 |
2.7794 |
2.1640 |
4.2110 |
1.0821 |
5.1803 |
3.0648 |
2.5194 |
4.3982 |
4.7318 |
1.7605 |
| 1.7475 |
6.1579 |
5.3641 |
5.0715 |
| H13 |
2.7251 |
2.7794 |
2.1640 |
4.2110 |
1.0821 |
5.1803 |
2.5194 |
3.0648 |
4.7318 |
4.3982 |
1.7605 |
1.7475 |
| 6.1579 |
5.0715 |
5.3641 |
| H14 |
3.8396 |
3.4704 |
4.7289 |
2.1670 |
5.9932 |
1.0833 |
4.8869 |
4.8869 |
2.5073 |
2.5073 |
6.8659 |
6.1579 |
6.1579 |
| 1.7605 |
1.7605 |
| H15 |
2.7251 |
2.7794 |
4.2110 |
2.1640 |
5.1803 |
1.0821 |
4.3982 |
4.7318 |
3.0648 |
2.5194 |
6.1579 |
5.3641 |
5.0715 |
1.7605 |
| 1.7475 |
| H16 |
2.7251 |
2.7794 |
4.2110 |
2.1640 |
5.1803 |
1.0821 |
4.7318 |
4.3982 |
2.5194 |
3.0648 |
6.1579 |
5.0715 |
5.3641 |
1.7605 |
1.7475 |
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Maximum atom distance is 6.8659Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
122.093 |
|
O1 |
C2 |
C4 |
122.093 |
|
C2 |
C3 |
C5 |
112.091 |
|
C2 |
C4 |
C6 |
112.091 |
|
C3 |
C2 |
C4 |
115.814 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
108.255 |
|
C2 |
C3 |
H8 |
108.255 |
|
C2 |
C4 |
H9 |
108.255 |
|
C2 |
C4 |
H10 |
108.255 |
|
C3 |
C5 |
H11 |
110.619 |
|
C3 |
C5 |
H12 |
110.446 |
|
C3 |
C5 |
H13 |
110.446 |
|
C4 |
C6 |
H14 |
110.619 |
|
C4 |
C6 |
H15 |
110.446 |
|
C4 |
C6 |
H16 |
110.446 |
|
C5 |
C3 |
H7 |
110.697 |
|
C5 |
C3 |
H8 |
110.697 |
|
C6 |
C4 |
H9 |
110.697 |
|
C6 |
C4 |
H10 |
110.697 |
|
H7 |
C3 |
H8 |
106.647 |
|
H9 |
C4 |
H10 |
106.647 |
|
H11 |
C5 |
H12 |
108.778 |
|
H11 |
C5 |
H13 |
108.778 |
|
H12 |
C5 |
H13 |
107.697 |
|
H14 |
C6 |
H15 |
108.778 |
|
H14 |
C6 |
H16 |
108.778 |
|
H15 |
C6 |
H16 |
107.697 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.