|
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 C5H10O (3-Pentanone)
1A1 C2V
1910171554
InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3 INChIKey=FDPIMTJIUBPUKL-UHFFFAOYSA-N
PBEPBEultrafine/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.2917 |
|
1.2917 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0655 |
|
0.0655 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.3002 |
-0.7359 |
|
-0.7359 |
0.0000 |
1.3002 |
| C4 |
0.0000 |
-1.3002 |
-0.7359 |
|
-0.7359 |
0.0000 |
-1.3002 |
| C5 |
0.0000 |
2.5551 |
0.1324 |
|
0.1324 |
0.0000 |
2.5551 |
| C6 |
0.0000 |
-2.5551 |
0.1324 |
|
0.1324 |
0.0000 |
-2.5551 |
| H7 |
0.8802 |
1.2767 |
-1.4182 |
|
-1.4182 |
0.8802 |
1.2767 |
| H8 |
-0.8802 |
1.2767 |
-1.4182 |
|
-1.4182 |
-0.8802 |
1.2767 |
| H9 |
-0.8802 |
-1.2767 |
-1.4182 |
|
-1.4182 |
-0.8802 |
-1.2767 |
| H10 |
0.8802 |
-1.2767 |
-1.4182 |
|
-1.4182 |
0.8802 |
-1.2767 |
| H11 |
0.0000 |
3.4707 |
-0.4907 |
|
-0.4907 |
0.0000 |
3.4707 |
| H12 |
-0.8893 |
2.5793 |
0.7922 |
|
0.7922 |
-0.8893 |
2.5793 |
| H13 |
0.8893 |
2.5793 |
0.7922 |
|
0.7922 |
0.8893 |
2.5793 |
| H14 |
0.0000 |
-3.4707 |
-0.4907 |
|
-0.4907 |
0.0000 |
-3.4707 |
| H15 |
0.8893 |
-2.5793 |
0.7922 |
|
0.7922 |
0.8893 |
-2.5793 |
| H16 |
-0.8893 |
-2.5793 |
0.7922 |
|
0.7922 |
-0.8893 |
-2.5793 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.2263 |
2.4087 |
2.4087 |
2.8058 |
2.8058 |
3.1222 |
3.1222 |
3.1222 |
3.1222 |
3.9017 |
2.7737 |
2.7737 |
3.9017 |
2.7737 |
2.7737 |
| C2 |
1.2263 |
|
1.5273 |
1.5273 |
2.5560 |
2.5560 |
2.1461 |
2.1461 |
2.1461 |
2.1461 |
3.5150 |
2.8235 |
2.8235 |
3.5150 |
2.8235 |
2.8235 |
| C3 |
2.4087 |
1.5273 |
| 2.6004 |
1.5260 |
3.9519 |
1.1139 |
1.1139 |
2.8072 |
2.8072 |
2.1843 |
2.1822 |
2.1822 |
4.7772 |
4.2634 |
4.2634 |
| C4 |
2.4087 |
1.5273 |
2.6004 |
| 3.9519 |
1.5260 |
2.8072 |
2.8072 |
1.1139 |
1.1139 |
4.7772 |
4.2634 |
4.2634 |
2.1843 |
2.1822 |
2.1822 |
| C5 |
2.8058 |
2.5560 |
1.5260 |
3.9519 |
| 5.1102 |
2.1939 |
2.1939 |
4.2263 |
4.2263 |
1.1076 |
1.1076 |
1.1076 |
6.0580 |
5.2525 |
5.2525 |
| C6 |
2.8058 |
2.5560 |
3.9519 |
1.5260 |
5.1102 |
| 4.2263 |
4.2263 |
2.1939 |
2.1939 |
6.0580 |
5.2525 |
5.2525 |
1.1076 |
1.1076 |
1.1076 |
| H7 |
3.1222 |
2.1461 |
1.1139 |
2.8072 |
2.1939 |
4.2263 |
| 1.7604 |
3.1014 |
2.5534 |
2.5394 |
3.1167 |
2.5657 |
4.9166 |
4.4446 |
4.7839 |
| H8 |
3.1222 |
2.1461 |
1.1139 |
2.8072 |
2.1939 |
4.2263 |
1.7604 |
| 2.5534 |
3.1014 |
2.5394 |
2.5657 |
3.1167 |
4.9166 |
4.7839 |
4.4446 |
| H9 |
3.1222 |
2.1461 |
2.8072 |
1.1139 |
4.2263 |
2.1939 |
3.1014 |
2.5534 |
| 1.7604 |
4.9166 |
4.4446 |
4.7839 |
2.5394 |
3.1167 |
2.5657 |
| H10 |
3.1222 |
2.1461 |
2.8072 |
1.1139 |
4.2263 |
2.1939 |
2.5534 |
3.1014 |
1.7604 |
| 4.9166 |
4.7839 |
4.4446 |
2.5394 |
2.5657 |
3.1167 |
| H11 |
3.9017 |
3.5150 |
2.1843 |
4.7772 |
1.1076 |
6.0580 |
2.5394 |
2.5394 |
4.9166 |
4.9166 |
| 1.7976 |
1.7976 |
6.9415 |
6.2482 |
6.2482 |
| H12 |
2.7737 |
2.8235 |
2.1822 |
4.2634 |
1.1076 |
5.2525 |
3.1167 |
2.5657 |
4.4446 |
4.7839 |
1.7976 |
| 1.7785 |
6.2482 |
5.4566 |
5.1587 |
| H13 |
2.7737 |
2.8235 |
2.1822 |
4.2634 |
1.1076 |
5.2525 |
2.5657 |
3.1167 |
4.7839 |
4.4446 |
1.7976 |
1.7785 |
| 6.2482 |
5.1587 |
5.4566 |
| H14 |
3.9017 |
3.5150 |
4.7772 |
2.1843 |
6.0580 |
1.1076 |
4.9166 |
4.9166 |
2.5394 |
2.5394 |
6.9415 |
6.2482 |
6.2482 |
| 1.7976 |
1.7976 |
| H15 |
2.7737 |
2.8235 |
4.2634 |
2.1822 |
5.2525 |
1.1076 |
4.4446 |
4.7839 |
3.1167 |
2.5657 |
6.2482 |
5.4566 |
5.1587 |
1.7976 |
| 1.7785 |
| H16 |
2.7737 |
2.8235 |
4.2634 |
2.1822 |
5.2525 |
1.1076 |
4.7839 |
4.4446 |
2.5657 |
3.1167 |
6.2482 |
5.1587 |
5.4566 |
1.7976 |
1.7785 |
|
Maximum atom distance is 6.9415Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
121.647 |
|
O1 |
C2 |
C4 |
121.647 |
|
C2 |
C3 |
C5 |
113.672 |
|
C2 |
C4 |
C6 |
113.672 |
|
C3 |
C2 |
C4 |
116.705 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.664 |
|
C2 |
C3 |
H8 |
107.664 |
|
C2 |
C4 |
H9 |
107.664 |
|
C2 |
C4 |
H10 |
107.664 |
|
C3 |
C5 |
H11 |
111.081 |
|
C3 |
C5 |
H12 |
110.913 |
|
C3 |
C5 |
H13 |
110.913 |
|
C4 |
C6 |
H14 |
111.081 |
|
C4 |
C6 |
H15 |
110.913 |
|
C4 |
C6 |
H16 |
110.913 |
|
C5 |
C3 |
H7 |
111.459 |
|
C5 |
C3 |
H8 |
111.459 |
|
C6 |
C4 |
H9 |
111.459 |
|
C6 |
C4 |
H10 |
111.459 |
|
H7 |
C3 |
H8 |
104.407 |
|
H9 |
C4 |
H10 |
104.407 |
|
H11 |
C5 |
H12 |
108.487 |
|
H11 |
C5 |
H13 |
108.487 |
|
H12 |
C5 |
H13 |
106.816 |
|
H14 |
C6 |
H15 |
108.487 |
|
H14 |
C6 |
H16 |
108.487 |
|
H15 |
C6 |
H16 |
106.816 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.