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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
PBEPBE/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 |
1.3098 |
|
0.0000 |
1.3098 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0569 |
|
0.0000 |
0.0569 |
0.0000 |
| C3 |
0.0000 |
1.3011 |
-0.7423 |
|
1.3011 |
-0.7423 |
0.0000 |
| C4 |
0.0000 |
-1.3011 |
-0.7423 |
|
-1.3011 |
-0.7423 |
0.0000 |
| C5 |
0.0000 |
2.5598 |
0.1324 |
|
2.5598 |
0.1324 |
0.0000 |
| C6 |
0.0000 |
-2.5598 |
0.1324 |
|
-2.5598 |
0.1324 |
0.0000 |
| H7 |
0.8800 |
1.2875 |
-1.4182 |
|
1.2875 |
-1.4182 |
0.8800 |
| H8 |
-0.8800 |
1.2875 |
-1.4182 |
|
1.2875 |
-1.4182 |
-0.8800 |
| H9 |
-0.8800 |
-1.2875 |
-1.4182 |
|
-1.2875 |
-1.4182 |
-0.8800 |
| H10 |
0.8800 |
-1.2875 |
-1.4182 |
|
-1.2875 |
-1.4182 |
0.8800 |
| H11 |
0.0000 |
3.4704 |
-0.4893 |
|
3.4704 |
-0.4893 |
0.0000 |
| H12 |
-0.8862 |
2.5816 |
0.7875 |
|
2.5816 |
0.7875 |
-0.8862 |
| H13 |
0.8862 |
2.5816 |
0.7875 |
|
2.5816 |
0.7875 |
0.8862 |
| H14 |
0.0000 |
-3.4704 |
-0.4893 |
|
-3.4704 |
-0.4893 |
0.0000 |
| H15 |
0.8862 |
-2.5816 |
0.7875 |
|
-2.5816 |
0.7875 |
0.8862 |
| H16 |
-0.8862 |
-2.5816 |
0.7875 |
|
-2.5816 |
0.7875 |
-0.8862 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.2529 |
2.4298 |
2.4298 |
2.8175 |
2.8175 |
3.1423 |
3.1423 |
3.1423 |
3.1423 |
3.9090 |
2.7790 |
2.7790 |
3.9090 |
2.7790 |
2.7790 |
| C2 |
1.2529 |
|
1.5270 |
1.5270 |
2.5609 |
2.5609 |
2.1466 |
2.1466 |
2.1466 |
2.1466 |
3.5131 |
2.8256 |
2.8256 |
3.5131 |
2.8256 |
2.8256 |
| C3 |
2.4298 |
1.5270 |
| 2.6023 |
1.5327 |
3.9587 |
1.1097 |
1.1097 |
2.8165 |
2.8165 |
2.1840 |
2.1829 |
2.1829 |
4.7782 |
4.2663 |
4.2663 |
| C4 |
2.4298 |
1.5270 |
2.6023 |
| 3.9587 |
1.5327 |
2.8165 |
2.8165 |
1.1097 |
1.1097 |
4.7782 |
4.2663 |
4.2663 |
2.1840 |
2.1829 |
2.1829 |
| C5 |
2.8175 |
2.5609 |
1.5327 |
3.9587 |
| 5.1195 |
2.1903 |
2.1903 |
4.2403 |
4.2403 |
1.1027 |
1.1023 |
1.1023 |
6.0621 |
5.2581 |
5.2581 |
| C6 |
2.8175 |
2.5609 |
3.9587 |
1.5327 |
5.1195 |
| 4.2403 |
4.2403 |
2.1903 |
2.1903 |
6.0621 |
5.2581 |
5.2581 |
1.1027 |
1.1023 |
1.1023 |
| H7 |
3.1423 |
2.1466 |
1.1097 |
2.8165 |
2.1903 |
4.2403 |
| 1.7600 |
3.1190 |
2.5750 |
2.5303 |
3.1080 |
2.5574 |
4.9270 |
4.4537 |
4.7911 |
| H8 |
3.1423 |
2.1466 |
1.1097 |
2.8165 |
2.1903 |
4.2403 |
1.7600 |
| 2.5750 |
3.1190 |
2.5303 |
2.5574 |
3.1080 |
4.9270 |
4.7911 |
4.4537 |
| H9 |
3.1423 |
2.1466 |
2.8165 |
1.1097 |
4.2403 |
2.1903 |
3.1190 |
2.5750 |
| 1.7600 |
4.9270 |
4.4537 |
4.7911 |
2.5303 |
3.1080 |
2.5574 |
| H10 |
3.1423 |
2.1466 |
2.8165 |
1.1097 |
4.2403 |
2.1903 |
2.5750 |
3.1190 |
1.7600 |
| 4.9270 |
4.7911 |
4.4537 |
2.5303 |
2.5574 |
3.1080 |
| H11 |
3.9090 |
3.5131 |
2.1840 |
4.7782 |
1.1027 |
6.0621 |
2.5303 |
2.5303 |
4.9270 |
4.9270 |
| 1.7905 |
1.7905 |
6.9408 |
6.2484 |
6.2484 |
| H12 |
2.7790 |
2.8256 |
2.1829 |
4.2663 |
1.1023 |
5.2581 |
3.1080 |
2.5574 |
4.4537 |
4.7911 |
1.7905 |
| 1.7724 |
6.2484 |
5.4589 |
5.1632 |
| H13 |
2.7790 |
2.8256 |
2.1829 |
4.2663 |
1.1023 |
5.2581 |
2.5574 |
3.1080 |
4.7911 |
4.4537 |
1.7905 |
1.7724 |
| 6.2484 |
5.1632 |
5.4589 |
| H14 |
3.9090 |
3.5131 |
4.7782 |
2.1840 |
6.0621 |
1.1027 |
4.9270 |
4.9270 |
2.5303 |
2.5303 |
6.9408 |
6.2484 |
6.2484 |
| 1.7905 |
1.7905 |
| H15 |
2.7790 |
2.8256 |
4.2663 |
2.1829 |
5.2581 |
1.1023 |
4.4537 |
4.7911 |
3.1080 |
2.5574 |
6.2484 |
5.4589 |
5.1632 |
1.7905 |
| 1.7724 |
| H16 |
2.7790 |
2.8256 |
4.2663 |
2.1829 |
5.2581 |
1.1023 |
4.7911 |
4.4537 |
2.5574 |
3.1080 |
6.2484 |
5.1632 |
5.4589 |
1.7905 |
1.7724 |
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Maximum atom distance is 6.9408Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
121.557 |
|
O1 |
C2 |
C4 |
121.557 |
|
C2 |
C3 |
C5 |
113.646 |
|
C2 |
C4 |
C6 |
113.646 |
|
C3 |
C2 |
C4 |
116.886 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.958 |
|
C2 |
C3 |
H8 |
107.958 |
|
C2 |
C4 |
H9 |
107.958 |
|
C2 |
C4 |
H10 |
107.958 |
|
C3 |
C5 |
H11 |
110.879 |
|
C3 |
C5 |
H12 |
110.820 |
|
C3 |
C5 |
H13 |
110.820 |
|
C4 |
C6 |
H14 |
110.879 |
|
C4 |
C6 |
H15 |
110.820 |
|
C4 |
C6 |
H16 |
110.820 |
|
C5 |
C3 |
H7 |
110.959 |
|
C5 |
C3 |
H8 |
110.959 |
|
C6 |
C4 |
H9 |
110.959 |
|
C6 |
C4 |
H10 |
110.959 |
|
H7 |
C3 |
H8 |
104.928 |
|
H9 |
C4 |
H10 |
104.928 |
|
H11 |
C5 |
H12 |
108.589 |
|
H11 |
C5 |
H13 |
108.589 |
|
H12 |
C5 |
H13 |
107.022 |
|
H14 |
C6 |
H15 |
108.589 |
|
H14 |
C6 |
H16 |
108.589 |
|
H15 |
C6 |
H16 |
107.022 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.