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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
HSEh1PBE/6-31G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.2761 |
|
1.2761 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0626 |
|
0.0626 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2908 |
-0.7341 |
|
-0.7341 |
0.0000 |
1.2908 |
| C4 |
0.0000 |
-1.2908 |
-0.7341 |
|
-0.7341 |
0.0000 |
-1.2908 |
| C5 |
0.0000 |
2.5343 |
0.1372 |
|
0.1372 |
0.0000 |
2.5343 |
| C6 |
0.0000 |
-2.5343 |
0.1372 |
|
0.1372 |
0.0000 |
-2.5343 |
| H7 |
0.8712 |
1.2728 |
-1.4038 |
|
-1.4038 |
0.8712 |
1.2728 |
| H8 |
-0.8712 |
1.2728 |
-1.4038 |
|
-1.4038 |
-0.8712 |
1.2728 |
| H9 |
-0.8712 |
-1.2728 |
-1.4038 |
|
-1.4038 |
-0.8712 |
-1.2728 |
| H10 |
0.8712 |
-1.2728 |
-1.4038 |
|
-1.4038 |
0.8712 |
-1.2728 |
| H11 |
0.0000 |
3.4398 |
-0.4753 |
|
-0.4753 |
0.0000 |
3.4398 |
| H12 |
-0.8789 |
2.5535 |
0.7862 |
|
0.7862 |
-0.8789 |
2.5535 |
| H13 |
0.8789 |
2.5535 |
0.7862 |
|
0.7862 |
0.8789 |
2.5535 |
| H14 |
0.0000 |
-3.4398 |
-0.4753 |
|
-0.4753 |
0.0000 |
-3.4398 |
| H15 |
0.8789 |
-2.5535 |
0.7862 |
|
0.7862 |
0.8789 |
-2.5535 |
| H16 |
-0.8789 |
-2.5535 |
0.7862 |
|
0.7862 |
-0.8789 |
-2.5535 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.2135 |
2.3889 |
2.3889 |
2.7784 |
2.7784 |
3.0921 |
3.0921 |
3.0921 |
3.0921 |
3.8600 |
2.7446 |
2.7446 |
3.8600 |
2.7446 |
2.7446 |
| C2 |
1.2135 |
|
1.5169 |
1.5169 |
2.5354 |
2.5354 |
2.1283 |
2.1283 |
2.1283 |
2.1283 |
3.4817 |
2.7958 |
2.7958 |
3.4817 |
2.7958 |
2.7958 |
| C3 |
2.3889 |
1.5169 |
| 2.5815 |
1.5184 |
3.9230 |
1.0990 |
1.0990 |
2.7891 |
2.7891 |
2.1646 |
2.1629 |
2.1629 |
4.7377 |
4.2264 |
4.2264 |
| C4 |
2.3889 |
1.5169 |
2.5815 |
| 3.9230 |
1.5184 |
2.7891 |
2.7891 |
1.0990 |
1.0990 |
4.7377 |
4.2264 |
4.2264 |
2.1646 |
2.1629 |
2.1629 |
| C5 |
2.7784 |
2.5354 |
1.5184 |
3.9230 |
| 5.0685 |
2.1737 |
2.1737 |
4.1985 |
4.1985 |
1.0933 |
1.0927 |
1.0927 |
6.0054 |
5.2038 |
5.2038 |
| C6 |
2.7784 |
2.5354 |
3.9230 |
1.5184 |
5.0685 |
| 4.1985 |
4.1985 |
2.1737 |
2.1737 |
6.0054 |
5.2038 |
5.2038 |
1.0933 |
1.0927 |
1.0927 |
| H7 |
3.0921 |
2.1283 |
1.0990 |
2.7891 |
2.1737 |
4.1985 |
| 1.7424 |
3.0848 |
2.5456 |
2.5134 |
3.0821 |
2.5370 |
4.8816 |
4.4087 |
4.7434 |
| H8 |
3.0921 |
2.1283 |
1.0990 |
2.7891 |
2.1737 |
4.1985 |
1.7424 |
| 2.5456 |
3.0848 |
2.5134 |
2.5370 |
3.0821 |
4.8816 |
4.7434 |
4.4087 |
| H9 |
3.0921 |
2.1283 |
2.7891 |
1.0990 |
4.1985 |
2.1737 |
3.0848 |
2.5456 |
| 1.7424 |
4.8816 |
4.4087 |
4.7434 |
2.5134 |
3.0821 |
2.5370 |
| H10 |
3.0921 |
2.1283 |
2.7891 |
1.0990 |
4.1985 |
2.1737 |
2.5456 |
3.0848 |
1.7424 |
| 4.8816 |
4.7434 |
4.4087 |
2.5134 |
2.5370 |
3.0821 |
| H11 |
3.8600 |
3.4817 |
2.1646 |
4.7377 |
1.0933 |
6.0054 |
2.5134 |
2.5134 |
4.8816 |
4.8816 |
| 1.7746 |
1.7746 |
6.8797 |
6.1874 |
6.1874 |
| H12 |
2.7446 |
2.7958 |
2.1629 |
4.2264 |
1.0927 |
5.2038 |
3.0821 |
2.5370 |
4.4087 |
4.7434 |
1.7746 |
| 1.7578 |
6.1874 |
5.4011 |
5.1071 |
| H13 |
2.7446 |
2.7958 |
2.1629 |
4.2264 |
1.0927 |
5.2038 |
2.5370 |
3.0821 |
4.7434 |
4.4087 |
1.7746 |
1.7578 |
| 6.1874 |
5.1071 |
5.4011 |
| H14 |
3.8600 |
3.4817 |
4.7377 |
2.1646 |
6.0054 |
1.0933 |
4.8816 |
4.8816 |
2.5134 |
2.5134 |
6.8797 |
6.1874 |
6.1874 |
| 1.7746 |
1.7746 |
| H15 |
2.7446 |
2.7958 |
4.2264 |
2.1629 |
5.2038 |
1.0927 |
4.4087 |
4.7434 |
3.0821 |
2.5370 |
6.1874 |
5.4011 |
5.1071 |
1.7746 |
| 1.7578 |
| H16 |
2.7446 |
2.7958 |
4.2264 |
2.1629 |
5.2038 |
1.0927 |
4.7434 |
4.4087 |
2.5370 |
3.0821 |
6.1874 |
5.1071 |
5.4011 |
1.7746 |
1.7578 |
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Maximum atom distance is 6.8797Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
121.686 |
|
O1 |
C2 |
C4 |
121.686 |
|
C2 |
C3 |
C5 |
113.294 |
|
C2 |
C4 |
C6 |
113.294 |
|
C3 |
C2 |
C4 |
116.628 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.829 |
|
C2 |
C3 |
H8 |
107.829 |
|
C2 |
C4 |
H9 |
107.829 |
|
C2 |
C4 |
H10 |
107.829 |
|
C3 |
C5 |
H11 |
110.905 |
|
C3 |
C5 |
H12 |
110.809 |
|
C3 |
C5 |
H13 |
110.809 |
|
C4 |
C6 |
H14 |
110.905 |
|
C4 |
C6 |
H15 |
110.809 |
|
C4 |
C6 |
H16 |
110.809 |
|
C5 |
C3 |
H7 |
111.290 |
|
C5 |
C3 |
H8 |
111.290 |
|
C6 |
C4 |
H9 |
111.290 |
|
C6 |
C4 |
H10 |
111.290 |
|
H7 |
C3 |
H8 |
104.878 |
|
H9 |
C4 |
H10 |
104.878 |
|
H11 |
C5 |
H12 |
108.550 |
|
H11 |
C5 |
H13 |
108.550 |
|
H12 |
C5 |
H13 |
107.095 |
|
H14 |
C6 |
H15 |
108.550 |
|
H14 |
C6 |
H16 |
108.550 |
|
H15 |
C6 |
H16 |
107.095 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.