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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 C1
1910171554
InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3 INChIKey=XNLICIUVMPYHGG-UHFFFAOYSA-N
B1B95/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.7398 |
-0.2874 |
-0.0002 |
|
2.7461 |
-0.2190 |
-0.0024 |
| C2 |
-1.3940 |
0.4227 |
0.0007 |
|
1.3830 |
0.4573 |
0.0004 |
| C3 |
-0.2222 |
-0.5439 |
-0.0004 |
|
0.2357 |
-0.5382 |
-0.0013 |
| C4 |
1.1276 |
0.1435 |
-0.0002 |
|
-1.1309 |
0.1154 |
0.0008 |
| C5 |
2.3426 |
-0.7547 |
0.0002 |
|
-2.3231 |
-0.8129 |
0.0008 |
| O6 |
1.2268 |
1.3465 |
-0.0003 |
|
-1.2601 |
1.3155 |
0.0023 |
| H7 |
-3.5648 |
0.4281 |
0.0007 |
|
3.5530 |
0.5169 |
-0.0011 |
| H8 |
-2.8537 |
-0.9234 |
-0.8826 |
|
2.8753 |
-0.8507 |
-0.8858 |
| H9 |
-2.8538 |
-0.9255 |
0.8807 |
|
2.8766 |
-0.8552 |
0.8776 |
| H10 |
-1.3096 |
1.0799 |
-0.8687 |
|
1.2816 |
1.1134 |
-0.8681 |
| H11 |
-1.3096 |
1.0780 |
0.8716 |
|
1.2829 |
1.1091 |
0.8722 |
| H12 |
-0.2618 |
-1.2141 |
0.8682 |
|
0.2926 |
-1.2083 |
0.8664 |
| H13 |
-0.2622 |
-1.2125 |
-0.8702 |
|
0.2918 |
-1.2044 |
-0.8720 |
| H14 |
3.2483 |
-0.1509 |
-0.0019 |
|
-3.2435 |
-0.2319 |
0.0001 |
| H15 |
2.3345 |
-1.4045 |
0.8796 |
|
-2.2981 |
-1.4635 |
0.8792 |
| H16 |
2.3327 |
-1.4085 |
-0.8761 |
|
-2.2974 |
-1.4651 |
-0.8765 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5217 |
2.5307 |
3.8914 |
5.1039 |
4.2900 |
1.0920 |
1.0937 |
1.0937 |
2.1609 |
2.1609 |
2.7845 |
2.7841 |
5.9897 |
5.2698 |
5.2683 |
| C2 |
1.5217 |
|
1.5190 |
2.5370 |
3.9177 |
2.7789 |
2.1708 |
2.1732 |
2.1732 |
1.0931 |
1.0931 |
2.1710 |
2.1710 |
4.6776 |
4.2441 |
4.2439 |
| C3 |
2.5307 |
1.5190 |
|
1.5148 |
2.5735 |
2.3819 |
3.4810 |
2.8013 |
2.8013 |
2.1385 |
2.1385 |
1.0978 |
1.0978 |
3.4927 |
2.8375 |
2.8358 |
| C4 |
3.8914 |
2.5370 |
1.5148 |
|
1.5110 |
1.2071 |
4.7010 |
4.2152 |
4.2155 |
2.7515 |
2.7520 |
2.1279 |
2.1278 |
2.1410 |
2.1511 |
2.1514 |
| C5 |
5.1039 |
3.9177 |
2.5735 |
1.5110 |
| 2.3791 |
6.0246 |
5.2735 |
5.2733 |
4.1784 |
4.1782 |
2.7834 |
2.7843 |
1.0885 |
1.0935 |
1.0934 |
| O6 |
4.2900 |
2.7789 |
2.3819 |
1.2071 |
2.3791 |
| 4.8788 |
4.7521 |
4.7529 |
2.6941 |
2.6956 |
3.0866 |
3.0859 |
2.5157 |
3.0935 |
3.0952 |
| H7 |
1.0920 |
2.1708 |
3.4810 |
4.7010 |
6.0246 |
4.8788 |
| 1.7641 |
1.7642 |
2.5033 |
2.5033 |
3.7893 |
3.7890 |
6.8376 |
6.2396 |
6.2388 |
| H8 |
1.0937 |
2.1732 |
2.8013 |
4.2152 |
5.2735 |
4.7521 |
1.7641 |
| 1.7633 |
2.5294 |
3.0768 |
3.1413 |
2.6076 |
6.2135 |
5.5004 |
5.2091 |
| H9 |
1.0937 |
2.1732 |
2.8013 |
4.2155 |
5.2733 |
4.7529 |
1.7642 |
1.7633 |
| 3.0768 |
2.5295 |
2.6080 |
3.1407 |
6.2141 |
5.2103 |
5.4972 |
| H10 |
2.1609 |
1.0931 |
2.1385 |
2.7515 |
4.1784 |
2.6941 |
2.5033 |
2.5294 |
3.0768 |
| 1.7402 |
3.0622 |
2.5203 |
4.8000 |
4.7443 |
4.4112 |
| H11 |
2.1609 |
1.0931 |
2.1385 |
2.7520 |
4.1782 |
2.6956 |
2.5033 |
3.0768 |
2.5295 |
1.7402 |
| 2.5202 |
3.0622 |
4.8008 |
4.4094 |
4.7438 |
| H12 |
2.7845 |
2.1710 |
1.0978 |
2.1279 |
2.7834 |
3.0866 |
3.7893 |
3.1413 |
2.6080 |
3.0622 |
2.5202 |
| 1.7384 |
3.7694 |
2.6033 |
3.1324 |
| H13 |
2.7841 |
2.1710 |
1.0978 |
2.1278 |
2.7843 |
3.0859 |
3.7890 |
2.6076 |
3.1407 |
2.5203 |
3.0622 |
1.7384 |
| 3.7689 |
3.1371 |
2.6023 |
| H14 |
5.9897 |
4.6776 |
3.4927 |
2.1410 |
1.0885 |
2.5157 |
6.8376 |
6.2135 |
6.2141 |
4.8000 |
4.8008 |
3.7694 |
3.7689 |
| 1.7843 |
1.7844 |
| H15 |
5.2698 |
4.2441 |
2.8375 |
2.1511 |
1.0935 |
3.0935 |
6.2396 |
5.5004 |
5.2103 |
4.7443 |
4.4094 |
2.6033 |
3.1371 |
1.7843 |
| 1.7557 |
| H16 |
5.2683 |
4.2439 |
2.8358 |
2.1514 |
1.0934 |
3.0952 |
6.2388 |
5.2091 |
5.4972 |
4.4112 |
4.7438 |
3.1324 |
2.6023 |
1.7844 |
1.7557 |
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Maximum atom distance is 6.8376Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.665 |
|
C2 |
C3 |
C4 |
113.494 |
|
C3 |
C4 |
C5 |
116.536 |
|
C3 |
C4 |
O6 |
121.704 |
|
C5 |
C4 |
O6 |
121.760 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.394 |
|
C1 |
C2 |
H11 |
110.393 |
|
C2 |
C1 |
H7 |
111.244 |
|
C2 |
C1 |
H8 |
111.341 |
|
C2 |
C1 |
H9 |
111.343 |
|
C2 |
C3 |
H12 |
111.104 |
|
C2 |
C3 |
H13 |
111.098 |
|
C3 |
C2 |
H10 |
108.810 |
|
C3 |
C2 |
H11 |
108.813 |
|
C4 |
C3 |
H12 |
108.006 |
|
C4 |
C3 |
H13 |
107.999 |
|
C4 |
C5 |
H14 |
109.835 |
|
C4 |
C5 |
H15 |
110.336 |
|
C4 |
C5 |
H16 |
110.362 |
|
H7 |
C1 |
H8 |
107.634 |
|
H7 |
C1 |
H9 |
107.635 |
|
H8 |
C1 |
H9 |
107.447 |
|
H10 |
C2 |
H11 |
105.496 |
|
H12 |
C3 |
H13 |
104.700 |
|
H14 |
C5 |
H15 |
109.721 |
|
H14 |
C5 |
H16 |
109.736 |
|
H15 |
C5 |
H16 |
106.804 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.