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	hartrees
Energy at 0K	-344.796876
Energy at 298.15K	-344.805421
HF Energy	-343.724668
Nuclear repulsion energy	296.358980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3036	6.46
2	A	3148	2990	6.29
3	A	3109	2953	2.62
4	A	3076	2922	0.32
5	A	1851	1758	16.30
6	A	1529	1453	1.72
7	A	1524	1448	24.98
8	A	1516	1440	4.94
9	A	1447	1375	8.46
10	A	1320	1254	23.72
11	A	1180	1121	1.10
12	A	1113	1057	0.34
13	A	981	931	0.58
14	A	819	778	0.11
15	A	641	609	1.13
16	A	498	473	8.24
17	A	325	309	0.79
18	A	172	164	0.03
19	A	151	144	1.02
20	A	56	54	7.41
21	B	3196	3036	6.96
22	B	3173	3014	5.54
23	B	3147	2989	1.66
24	B	3076	2922	3.66
25	B	1832	1740	231.44
26	B	1525	1448	5.26
27	B	1521	1445	20.47
28	B	1448	1375	86.62
29	B	1317	1251	132.18
30	B	1240	1178	84.14
31	B	1093	1038	2.23
32	B	1036	984	0.77
33	B	936	889	5.98
34	B	833	791	3.67
35	B	556	528	25.74
36	B	504	479	3.09
37	B	420	399	1.49
38	B	171	163	0.17
39	B	62	59	11.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.019
C2	0.000	1.226	0.107
C3	0.000	-1.226	0.107
C4	-1.353	1.750	-0.306
C5	1.353	-1.750	-0.306
O6	1.050	1.701	-0.291
O7	-1.050	-1.701	-0.291
H8	-0.899	-0.030	1.642
H9	0.899	0.030	1.642
H10	-1.236	2.515	-1.077
H11	-1.973	0.923	-0.672
H12	-1.864	2.181	0.565
H13	1.236	-2.515	-1.077
H14	1.973	-0.923	-0.672
H15	1.864	-2.181	0.565

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5280	1.5280	2.5785	2.5785	2.3897	2.3897	1.0947	1.0947	3.4992	2.7576	2.9044	3.4992	2.7576	2.9044
C2	1.5280		2.4527	1.5086	3.2957	1.2193	3.1351	2.1779	2.1437	2.1425	2.1428	2.1436	4.1140	3.0200	3.9105
C3	1.5280	2.4527		3.2957	1.5086	3.1351	1.2193	2.1437	2.1779	4.1140	3.0200	3.9105	2.1425	2.1428	2.1436
C4	2.5785	1.5086	3.2957		4.4246	2.4039	3.4642	2.6776	3.4389	1.0925	1.0967	1.0976	5.0485	4.2829	5.1537
C5	2.5785	3.2957	1.5086	4.4246		3.4642	2.4039	3.4389	2.6776	5.0485	4.2829	5.1537	1.0925	1.0967	1.0976
O6	2.3897	1.2193	3.1351	2.4039	3.4642		3.9976	3.2455	2.5593	2.5509	3.1446	3.0751	4.2919	2.8073	4.0571
O7	2.3897	3.1351	1.2193	3.4642	2.4039	3.9976		2.5593	3.2455	4.2919	2.8073	4.0571	2.5509	3.1446	3.0751
H8	1.0947	2.1779	2.1437	2.6776	3.4389	3.2455	2.5593		1.7998	3.7396	2.7237	2.6415	4.2576	3.7953	3.6634
H9	1.0947	2.1437	2.1779	3.4389	2.6776	2.5593	3.2455	1.7998		4.2576	3.7953	3.6634	3.7396	2.7237	2.6415
H10	3.4992	2.1425	4.1140	1.0925	5.0485	2.5509	4.2919	3.7396	4.2576		1.7999	1.7901	5.6036	4.7198	5.8611
H11	2.7576	2.1428	3.0200	1.0967	4.2829	3.1446	2.8073	2.7237	3.7953	1.7999		1.7679	4.7198	4.3561	5.0879
H12	2.9044	2.1436	3.9105	1.0976	5.1537	3.0751	4.0571	2.6415	3.6634	1.7901	1.7679		5.8611	5.0879	5.7375
H13	3.4992	4.1140	2.1425	5.0485	1.0925	4.2919	2.5509	4.2576	3.7396	5.6036	4.7198	5.8611		1.7999	1.7901
H14	2.7576	3.0200	2.1428	4.2829	1.0967	2.8073	3.1446	3.7953	2.7237	4.7198	4.3561	5.0879	1.7999		1.7679
H15	2.9044	3.9105	2.1436	5.1537	1.0976	4.0571	3.0751	3.6634	2.6415	5.8611	5.0879	5.7375	1.7901	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.237	C1	C2	O6	120.467
C1	C3	C5	116.237	C1	C3	O7	120.467
C2	C1	C3	106.757	C2	C1	H8	111.208
C2	C1	H9	108.516	C2	C4	H10	109.885
C2	C4	H11	109.657	C2	C4	H12	109.664
C3	C1	H8	108.516	C3	C1	H9	111.208
C3	C5	H13	109.885	C3	C5	H14	109.657
C3	C5	H15	109.664	C4	C2	O6	123.232
C5	C3	O7	123.232	H8	C1	H9	110.584
H10	C4	H11	110.603	H10	C4	H12	109.648
H11	C4	H12	107.344	H13	C5	H14	110.603
H13	C5	H15	109.648	H14	C5	H15	107.344

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: CCSD=FULL/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: CCSD=FULL/6-31G*

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)