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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
MP2/STO-3G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.3507 |
|
1.3507 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0888 |
|
0.0888 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.3242 |
-0.7657 |
|
-0.7657 |
0.0000 |
1.3242 |
| C4 |
0.0000 |
-1.3242 |
-0.7657 |
|
-0.7657 |
0.0000 |
-1.3242 |
| C5 |
0.0000 |
2.6033 |
0.1228 |
|
0.1228 |
0.0000 |
2.6033 |
| C6 |
0.0000 |
-2.6033 |
0.1228 |
|
0.1228 |
0.0000 |
-2.6033 |
| H7 |
0.8898 |
1.3164 |
-1.4245 |
|
-1.4245 |
0.8898 |
1.3164 |
| H8 |
-0.8898 |
1.3164 |
-1.4245 |
|
-1.4245 |
-0.8898 |
1.3164 |
| H9 |
-0.8898 |
-1.3164 |
-1.4245 |
|
-1.4245 |
-0.8898 |
-1.3164 |
| H10 |
0.8898 |
-1.3164 |
-1.4245 |
|
-1.4245 |
0.8898 |
-1.3164 |
| H11 |
0.0000 |
3.5117 |
-0.5037 |
|
-0.5037 |
0.0000 |
3.5117 |
| H12 |
-0.8924 |
2.6264 |
0.7707 |
|
0.7707 |
-0.8924 |
2.6264 |
| H13 |
0.8924 |
2.6264 |
0.7707 |
|
0.7707 |
0.8924 |
2.6264 |
| H14 |
0.0000 |
-3.5117 |
-0.5037 |
|
-0.5037 |
0.0000 |
-3.5117 |
| H15 |
0.8924 |
-2.6264 |
0.7707 |
|
0.7707 |
0.8924 |
-2.6264 |
| H16 |
-0.8924 |
-2.6264 |
0.7707 |
|
0.7707 |
-0.8924 |
-2.6264 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.2619 |
2.4965 |
2.4965 |
2.8784 |
2.8784 |
3.1979 |
3.1979 |
3.1979 |
3.1979 |
3.9713 |
2.8339 |
2.8339 |
3.9713 |
2.8339 |
2.8339 |
| C2 |
1.2619 |
|
1.5759 |
1.5759 |
2.6036 |
2.6036 |
2.1943 |
2.1943 |
2.1943 |
2.1943 |
3.5613 |
2.8565 |
2.8565 |
3.5613 |
2.8565 |
2.8565 |
| C3 |
2.4965 |
1.5759 |
| 2.6484 |
1.5575 |
4.0268 |
1.1072 |
1.1072 |
2.8633 |
2.8633 |
2.2032 |
2.2029 |
2.2029 |
4.8430 |
4.3318 |
4.3318 |
| C4 |
2.4965 |
1.5759 |
2.6484 |
| 4.0268 |
1.5575 |
2.8633 |
2.8633 |
1.1072 |
1.1072 |
4.8430 |
4.3318 |
4.3318 |
2.2032 |
2.2029 |
2.2029 |
| C5 |
2.8784 |
2.6036 |
1.5575 |
4.0268 |
| 5.2067 |
2.2005 |
2.2005 |
4.3070 |
4.3070 |
1.1035 |
1.1031 |
1.1031 |
6.1471 |
5.3448 |
5.3448 |
| C6 |
2.8784 |
2.6036 |
4.0268 |
1.5575 |
5.2067 |
| 4.3070 |
4.3070 |
2.2005 |
2.2005 |
6.1471 |
5.3448 |
5.3448 |
1.1035 |
1.1031 |
1.1031 |
| H7 |
3.1979 |
2.1943 |
1.1072 |
2.8633 |
2.2005 |
4.3070 |
| 1.7797 |
3.1779 |
2.6329 |
2.5414 |
3.1164 |
2.5564 |
4.9951 |
4.5128 |
4.8520 |
| H8 |
3.1979 |
2.1943 |
1.1072 |
2.8633 |
2.2005 |
4.3070 |
1.7797 |
| 2.6329 |
3.1779 |
2.5414 |
2.5564 |
3.1164 |
4.9951 |
4.8520 |
4.5128 |
| H9 |
3.1979 |
2.1943 |
2.8633 |
1.1072 |
4.3070 |
2.2005 |
3.1779 |
2.6329 |
| 1.7797 |
4.9951 |
4.5128 |
4.8520 |
2.5414 |
3.1164 |
2.5564 |
| H10 |
3.1979 |
2.1943 |
2.8633 |
1.1072 |
4.3070 |
2.2005 |
2.6329 |
3.1779 |
1.7797 |
| 4.9951 |
4.8520 |
4.5128 |
2.5414 |
2.5564 |
3.1164 |
| H11 |
3.9713 |
3.5613 |
2.2032 |
4.8430 |
1.1035 |
6.1471 |
2.5414 |
2.5414 |
4.9951 |
4.9951 |
| 1.7901 |
1.7901 |
7.0234 |
6.3323 |
6.3323 |
| H12 |
2.8339 |
2.8565 |
2.2029 |
4.3318 |
1.1031 |
5.3448 |
3.1164 |
2.5564 |
4.5128 |
4.8520 |
1.7901 |
| 1.7848 |
6.3323 |
5.5478 |
5.2529 |
| H13 |
2.8339 |
2.8565 |
2.2029 |
4.3318 |
1.1031 |
5.3448 |
2.5564 |
3.1164 |
4.8520 |
4.5128 |
1.7901 |
1.7848 |
| 6.3323 |
5.2529 |
5.5478 |
| H14 |
3.9713 |
3.5613 |
4.8430 |
2.2032 |
6.1471 |
1.1035 |
4.9951 |
4.9951 |
2.5414 |
2.5414 |
7.0234 |
6.3323 |
6.3323 |
| 1.7901 |
1.7901 |
| H15 |
2.8339 |
2.8565 |
4.3318 |
2.2029 |
5.3448 |
1.1031 |
4.5128 |
4.8520 |
3.1164 |
2.5564 |
6.3323 |
5.5478 |
5.2529 |
1.7901 |
| 1.7848 |
| H16 |
2.8339 |
2.8565 |
4.3318 |
2.2029 |
5.3448 |
1.1031 |
4.8520 |
4.5128 |
2.5564 |
3.1164 |
6.3323 |
5.2529 |
5.5478 |
1.7901 |
1.7848 |
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Maximum atom distance is 7.0234Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
122.834 |
|
O1 |
C2 |
C4 |
122.834 |
|
C2 |
C3 |
C5 |
112.382 |
|
C2 |
C4 |
C6 |
112.382 |
|
C3 |
C2 |
C4 |
114.333 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
108.466 |
|
C2 |
C3 |
H8 |
108.466 |
|
C2 |
C4 |
H9 |
108.466 |
|
C2 |
C4 |
H10 |
108.466 |
|
C3 |
C5 |
H11 |
110.621 |
|
C3 |
C5 |
H12 |
110.628 |
|
C3 |
C5 |
H13 |
110.628 |
|
C4 |
C6 |
H14 |
110.621 |
|
C4 |
C6 |
H15 |
110.628 |
|
C4 |
C6 |
H16 |
110.628 |
|
C5 |
C3 |
H7 |
110.194 |
|
C5 |
C3 |
H8 |
110.194 |
|
C6 |
C4 |
H9 |
110.194 |
|
C6 |
C4 |
H10 |
110.194 |
|
H7 |
C3 |
H8 |
106.966 |
|
H9 |
C4 |
H10 |
106.966 |
|
H11 |
C5 |
H12 |
108.437 |
|
H11 |
C5 |
H13 |
108.437 |
|
H12 |
C5 |
H13 |
108.003 |
|
H14 |
C6 |
H15 |
108.437 |
|
H14 |
C6 |
H16 |
108.437 |
|
H15 |
C6 |
H16 |
108.003 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.