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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 C5H8O2 (Acetylacetone)
1A C2
1910171554
InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3 INChIKey=YRKCREAYFQTBPV-UHFFFAOYSA-N
BLYP/6-31G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.0118 |
|
-0.0000 |
-0.0000 |
1.0118 |
| C2 |
0.0000 |
1.2608 |
0.1088 |
|
1.2508 |
-0.1586 |
0.1088 |
| C3 |
0.0000 |
-1.2608 |
0.1088 |
|
-1.2508 |
0.1586 |
0.1088 |
| C4 |
-1.3664 |
1.7830 |
-0.3076 |
|
1.9407 |
1.1312 |
-0.3076 |
| C5 |
1.3664 |
-1.7830 |
-0.3076 |
|
-1.9407 |
-1.1312 |
-0.3076 |
| O6 |
1.0777 |
1.7644 |
-0.2858 |
|
1.6148 |
-1.2911 |
-0.2858 |
| O7 |
-1.0777 |
-1.7644 |
-0.2858 |
|
-1.6148 |
1.2911 |
-0.2858 |
| H8 |
-0.9044 |
-0.0217 |
1.6376 |
|
0.0922 |
0.9000 |
1.6376 |
| H9 |
0.9044 |
0.0217 |
1.6376 |
|
-0.0922 |
-0.9000 |
1.6376 |
| H10 |
-1.2607 |
2.5576 |
-1.0795 |
|
2.6958 |
0.9290 |
-1.0795 |
| H11 |
-1.9903 |
0.9510 |
-0.6811 |
|
1.1938 |
1.8548 |
-0.6811 |
| H12 |
-1.8928 |
2.2097 |
0.5663 |
|
2.4303 |
1.5998 |
0.5663 |
| H13 |
1.2607 |
-2.5576 |
-1.0795 |
|
-2.6958 |
-0.9290 |
-1.0795 |
| H14 |
1.9903 |
-0.9510 |
-0.6811 |
|
-1.1938 |
-1.8548 |
-0.6811 |
| H15 |
1.8928 |
-2.2097 |
0.5663 |
|
-2.4303 |
-1.5998 |
0.5663 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5509 |
1.5509 |
2.6051 |
2.6051 |
2.4409 |
2.4409 |
1.1000 |
1.1000 |
3.5361 |
2.7806 |
2.9435 |
3.5361 |
2.7806 |
2.9435 |
| C2 |
1.5509 |
| 2.5216 |
1.5208 |
3.3623 |
1.2532 |
3.2356 |
2.1909 |
2.1658 |
2.1640 |
2.1636 |
2.1662 |
4.1930 |
3.0785 |
3.9795 |
| C3 |
1.5509 |
2.5216 |
| 3.3623 |
1.5208 |
3.2356 |
1.2532 |
2.1658 |
2.1909 |
4.1930 |
3.0785 |
3.9795 |
2.1640 |
2.1636 |
2.1662 |
| C4 |
2.6051 |
1.5208 |
3.3623 |
| 4.4926 |
2.4442 |
3.5592 |
2.6934 |
3.4702 |
1.0986 |
1.1049 |
1.1059 |
5.1320 |
4.3452 |
5.2276 |
| C5 |
2.6051 |
3.3623 |
1.5208 |
4.4926 |
| 3.5592 |
2.4442 |
3.4702 |
2.6934 |
5.1320 |
4.3452 |
5.2276 |
1.0986 |
1.1049 |
1.1059 |
| O6 |
2.4409 |
1.2532 |
3.2356 |
2.4442 |
3.5592 |
| 4.1350 |
3.2891 |
2.6012 |
2.5937 |
3.1985 |
3.1222 |
4.3981 |
2.8918 |
4.1454 |
| O7 |
2.4409 |
3.2356 |
1.2532 |
3.5592 |
2.4442 |
4.1350 |
| 2.6012 |
3.2891 |
4.3981 |
2.8918 |
4.1454 |
2.5937 |
3.1985 |
3.1222 |
| H8 |
1.1000 |
2.1909 |
2.1658 |
2.6934 |
3.4702 |
3.2891 |
2.6012 |
| 1.8094 |
3.7633 |
2.7389 |
2.6653 |
4.3013 |
3.8235 |
3.7094 |
| H9 |
1.1000 |
2.1658 |
2.1909 |
3.4702 |
2.6934 |
2.6012 |
3.2891 |
1.8094 |
| 4.3013 |
3.8235 |
3.7094 |
3.7633 |
2.7389 |
2.6653 |
| H10 |
3.5361 |
2.1640 |
4.1930 |
1.0986 |
5.1320 |
2.5937 |
4.3981 |
3.7633 |
4.3013 |
| 1.8089 |
1.7970 |
5.7028 |
4.7998 |
5.9482 |
| H11 |
2.7806 |
2.1636 |
3.0785 |
1.1049 |
4.3452 |
3.1985 |
2.8918 |
2.7389 |
3.8235 |
1.8089 |
| 1.7748 |
4.7998 |
4.4116 |
5.1599 |
| H12 |
2.9435 |
2.1662 |
3.9795 |
1.1059 |
5.2276 |
3.1222 |
4.1454 |
2.6653 |
3.7094 |
1.7970 |
1.7748 |
| 5.9482 |
5.1599 |
5.8192 |
| H13 |
3.5361 |
4.1930 |
2.1640 |
5.1320 |
1.0986 |
4.3981 |
2.5937 |
4.3013 |
3.7633 |
5.7028 |
4.7998 |
5.9482 |
| 1.8089 |
1.7970 |
| H14 |
2.7806 |
3.0785 |
2.1636 |
4.3452 |
1.1049 |
2.8918 |
3.1985 |
3.8235 |
2.7389 |
4.7998 |
4.4116 |
5.1599 |
1.8089 |
| 1.7748 |
| H15 |
2.9435 |
3.9795 |
2.1662 |
5.2276 |
1.1059 |
4.1454 |
3.1222 |
3.7094 |
2.6653 |
5.9482 |
5.1599 |
5.8192 |
1.7970 |
1.7748 |
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Maximum atom distance is 5.9482Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
116.011 |
|
C1 |
C2 |
O6 |
120.663 |
|
C1 |
C3 |
C5 |
116.011 |
|
C1 |
C3 |
O7 |
120.663 |
|
C2 |
C1 |
C3 |
108.777 |
|
C4 |
C2 |
O6 |
123.258 |
|
C5 |
C3 |
O7 |
123.258 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H8 |
110.323 |
|
C2 |
C1 |
H9 |
108.374 |
|
C2 |
C4 |
H10 |
110.368 |
|
C2 |
C4 |
H11 |
109.958 |
|
C2 |
C4 |
H12 |
110.113 |
|
C3 |
C1 |
H8 |
108.374 |
|
C3 |
C1 |
H9 |
110.323 |
|
C3 |
C5 |
H13 |
110.368 |
|
C3 |
C5 |
H14 |
109.958 |
|
C3 |
C5 |
H15 |
110.113 |
|
H8 |
C1 |
H9 |
110.653 |
|
H10 |
C4 |
H11 |
110.343 |
|
H10 |
C4 |
H12 |
109.202 |
|
H11 |
C4 |
H12 |
106.790 |
|
H13 |
C5 |
H14 |
110.343 |
|
H13 |
C5 |
H15 |
109.202 |
|
H14 |
C5 |
H15 |
106.790 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.