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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 (2-Pentanone)
1A' CS
1910171554
InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3 INChIKey=XNLICIUVMPYHGG-UHFFFAOYSA-N
B2PLYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.4289 |
1.3275 |
0.0000 |
|
2.7591 |
-0.2226 |
0.0000 |
| C2 |
-1.4606 |
0.1447 |
0.0000 |
|
1.3928 |
0.4630 |
0.0000 |
| C3 |
0.0000 |
0.5872 |
0.0000 |
|
0.2393 |
-0.5362 |
0.0000 |
| C4 |
0.9921 |
-0.5668 |
0.0000 |
|
-1.1370 |
0.1134 |
0.0000 |
| C5 |
2.4637 |
-0.1965 |
0.0000 |
|
-2.3300 |
-0.8244 |
0.0000 |
| O6 |
0.6261 |
-1.7316 |
0.0000 |
|
-1.2773 |
1.3262 |
0.0000 |
| H7 |
-3.4679 |
0.9862 |
0.0000 |
|
3.5688 |
0.5124 |
0.0000 |
| H8 |
-2.2859 |
1.9582 |
0.8835 |
|
2.8854 |
-0.8569 |
0.8835 |
| H9 |
-2.2859 |
1.9582 |
-0.8835 |
|
2.8854 |
-0.8569 |
-0.8835 |
| H10 |
-1.6399 |
-0.4905 |
0.8726 |
|
1.2978 |
1.1161 |
0.8726 |
| H11 |
-1.6399 |
-0.4905 |
-0.8726 |
|
1.2978 |
1.1161 |
-0.8726 |
| H12 |
0.2156 |
1.2207 |
-0.8720 |
|
0.3005 |
-1.2026 |
-0.8720 |
| H13 |
0.2156 |
1.2207 |
0.8720 |
|
0.3005 |
-1.2026 |
0.8720 |
| H14 |
3.0701 |
-1.1023 |
0.0000 |
|
-3.2528 |
-0.2442 |
0.0000 |
| H15 |
2.7059 |
0.4076 |
-0.8804 |
|
-2.3050 |
-1.4748 |
-0.8804 |
| H16 |
2.7059 |
0.4076 |
0.8804 |
|
-2.3050 |
-1.4748 |
0.8804 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5286 |
2.5392 |
3.9105 |
5.1245 |
4.3233 |
1.0936 |
1.0949 |
1.0949 |
2.1654 |
2.1654 |
2.7867 |
2.7867 |
6.0119 |
5.2903 |
5.2903 |
| C2 |
1.5286 |
|
1.5262 |
2.5539 |
3.9392 |
2.8062 |
2.1765 |
2.1795 |
2.1795 |
1.0941 |
1.0941 |
2.1744 |
2.1744 |
4.6992 |
4.2666 |
4.2666 |
| C3 |
2.5392 |
1.5262 |
|
1.5219 |
2.5854 |
2.4018 |
3.4908 |
2.8081 |
2.8081 |
2.1476 |
2.1476 |
1.0992 |
1.0992 |
3.5043 |
2.8512 |
2.8512 |
| C4 |
3.9105 |
2.5539 |
1.5219 |
|
1.5175 |
1.2209 |
4.7227 |
4.2310 |
4.2310 |
2.7740 |
2.7740 |
2.1350 |
2.1350 |
2.1458 |
2.1591 |
2.1591 |
| C5 |
5.1245 |
3.9392 |
2.5854 |
1.5175 |
| 2.3945 |
6.0484 |
5.2898 |
5.2898 |
4.2057 |
4.2057 |
2.7969 |
2.7969 |
1.0900 |
1.0949 |
1.0949 |
| O6 |
4.3233 |
2.8062 |
2.4018 |
1.2209 |
2.3945 |
| 4.9139 |
4.7827 |
4.7827 |
2.7270 |
2.7270 |
3.1055 |
3.1055 |
2.5237 |
3.1108 |
3.1108 |
| H7 |
1.0936 |
2.1765 |
3.4908 |
4.7227 |
6.0484 |
4.9139 |
| 1.7670 |
1.7670 |
2.5067 |
2.5067 |
3.7926 |
3.7926 |
6.8634 |
6.2630 |
6.2630 |
| H8 |
1.0949 |
2.1795 |
2.8081 |
4.2310 |
5.2898 |
4.7827 |
1.7670 |
| 1.7669 |
2.5325 |
3.0817 |
3.1437 |
2.6080 |
6.2317 |
5.5167 |
5.2271 |
| H9 |
1.0949 |
2.1795 |
2.8081 |
4.2310 |
5.2898 |
4.7827 |
1.7670 |
1.7669 |
| 3.0817 |
2.5325 |
2.6080 |
3.1437 |
6.2317 |
5.2271 |
5.5167 |
| H10 |
2.1654 |
1.0941 |
2.1476 |
2.7740 |
4.2057 |
2.7270 |
2.5067 |
2.5325 |
3.0817 |
| 1.7452 |
3.0683 |
2.5241 |
4.8291 |
4.7714 |
4.4377 |
| H11 |
2.1654 |
1.0941 |
2.1476 |
2.7740 |
4.2057 |
2.7270 |
2.5067 |
3.0817 |
2.5325 |
1.7452 |
| 2.5241 |
3.0683 |
4.8291 |
4.4377 |
4.7714 |
| H12 |
2.7867 |
2.1744 |
1.0992 |
2.1350 |
2.7969 |
3.1055 |
3.7926 |
3.1437 |
2.6080 |
3.0683 |
2.5241 |
| 1.7440 |
3.7821 |
2.6196 |
3.1517 |
| H13 |
2.7867 |
2.1744 |
1.0992 |
2.1350 |
2.7969 |
3.1055 |
3.7926 |
2.6080 |
3.1437 |
2.5241 |
3.0683 |
1.7440 |
| 3.7821 |
3.1517 |
2.6196 |
| H14 |
6.0119 |
4.6992 |
3.5043 |
2.1458 |
1.0900 |
2.5237 |
6.8634 |
6.2317 |
6.2317 |
4.8291 |
4.8291 |
3.7821 |
3.7821 |
| 1.7854 |
1.7854 |
| H15 |
5.2903 |
4.2666 |
2.8512 |
2.1591 |
1.0949 |
3.1108 |
6.2630 |
5.5167 |
5.2271 |
4.7714 |
4.4377 |
2.6196 |
3.1517 |
1.7854 |
| 1.7609 |
| H16 |
5.2903 |
4.2666 |
2.8512 |
2.1591 |
1.0949 |
3.1108 |
6.2630 |
5.2271 |
5.5167 |
4.4377 |
4.7714 |
3.1517 |
2.6196 |
1.7854 |
1.7609 |
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Maximum atom distance is 6.8634Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.453 |
|
C2 |
C3 |
C4 |
113.833 |
|
C3 |
C4 |
C5 |
116.563 |
|
C3 |
C4 |
O6 |
121.865 |
|
C5 |
C4 |
O6 |
121.572 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.205 |
|
C1 |
C2 |
H11 |
110.205 |
|
C2 |
C1 |
H7 |
111.122 |
|
C2 |
C1 |
H8 |
111.282 |
|
C2 |
C1 |
H9 |
111.282 |
|
C2 |
C3 |
H12 |
110.784 |
|
C2 |
C3 |
H13 |
110.784 |
|
C3 |
C2 |
H10 |
108.977 |
|
C3 |
C2 |
H11 |
108.977 |
|
C4 |
C3 |
H12 |
108.007 |
|
C4 |
C3 |
H13 |
108.007 |
|
C4 |
C5 |
H14 |
109.671 |
|
C4 |
C5 |
H15 |
110.433 |
|
C4 |
C5 |
H16 |
110.433 |
|
H7 |
C1 |
H8 |
107.692 |
|
H7 |
C1 |
H9 |
107.692 |
|
H8 |
C1 |
H9 |
107.590 |
|
H10 |
C2 |
H11 |
105.795 |
|
H12 |
C3 |
H13 |
104.995 |
|
H14 |
C5 |
H15 |
109.603 |
|
H14 |
C5 |
H16 |
109.603 |
|
H15 |
C5 |
H16 |
107.056 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.