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	hartrees
Energy at 0K	-344.552268
Energy at 298.15K	-344.560963
HF Energy	-343.727553
Nuclear repulsion energy	297.900505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3304	3052	6.17
2	A	3253	3005	6.21
3	A	3217	2972	2.33
4	A	3180	2937	0.41
5	A	1956	1807	24.24
6	A	1581	1461	8.21
7	A	1575	1455	20.52
8	A	1566	1447	4.25
9	A	1504	1389	7.69
10	A	1365	1261	26.58
11	A	1225	1131	1.20
12	A	1158	1070	0.59
13	A	1015	937	0.57
14	A	847	782	0.10
15	A	665	614	0.85
16	A	517	477	10.43
17	A	334	308	0.79
18	A	171	158	0.00
19	A	155	143	1.29
20	A	55	51	8.55
21	B	3304	3052	6.80
22	B	3284	3033	5.43
23	B	3253	3005	1.51
24	B	3180	2937	3.20
25	B	1934	1786	318.43
26	B	1575	1455	0.65
27	B	1571	1451	25.38
28	B	1504	1390	90.05
29	B	1379	1273	127.15
30	B	1284	1186	99.78
31	B	1134	1048	2.70
32	B	1073	991	1.01
33	B	973	899	5.22
34	B	861	796	2.84
35	B	578	534	28.07
36	B	527	486	5.99
37	B	431	398	1.81
38	B	171	158	0.15
39	B	61	56	13.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.005
C2	0.000	1.226	0.102
C3	0.000	-1.226	0.102
C4	-1.346	1.761	-0.299
C5	1.346	-1.761	-0.299
O6	1.038	1.695	-0.288
O7	-1.038	-1.695	-0.288
H8	-0.892	-0.032	1.623
H9	0.892	0.032	1.623
H10	-1.227	2.526	-1.058
H11	-1.971	0.951	-0.668
H12	-1.844	2.185	0.572
H13	1.227	-2.526	-1.058
H14	1.971	-0.951	-0.668
H15	1.844	-2.185	0.572

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5222	1.5222	2.5713	2.5713	2.3711	2.3711	1.0857	1.0857	3.4844	2.7540	2.8918	3.4844	2.7540	2.8918
C2	1.5222		2.4522	1.5028	3.3009	1.2044	3.1248	2.1655	2.1295	2.1314	2.1338	2.1309	4.1149	3.0357	3.9060
C3	1.5222	2.4522		3.3009	1.5028	3.1248	1.2044	2.1295	2.1655	4.1149	3.0357	3.9060	2.1314	2.1338	2.1309
C4	2.5713	1.5028	3.3009		4.4330	2.3848	3.4701	2.6673	3.4194	1.0839	1.0881	1.0892	5.0575	4.2999	5.1484
C5	2.5713	3.3009	1.5028	4.4330		3.4701	2.3848	3.4194	2.6673	5.0575	4.2999	5.1484	1.0839	1.0881	1.0892
O6	2.3711	1.2044	3.1248	2.3848	3.4701		3.9757	3.2185	2.5382	2.5330	3.1229	3.0475	4.2952	2.8310	4.0553
O7	2.3711	3.1248	1.2044	3.4701	2.3848	3.9757		2.5382	3.2185	4.2952	2.8310	4.0553	2.5330	3.1229	3.0475
H8	1.0857	2.1655	2.1295	2.6673	3.4194	3.2185	2.5382		1.7844	3.7205	2.7163	2.6317	4.2310	3.7798	3.6370
H9	1.0857	2.1295	2.1655	3.4194	2.6673	2.5382	3.2185	1.7844		4.2310	3.7798	3.6370	3.7205	2.7163	2.6317
H10	3.4844	2.1314	4.1149	1.0839	5.0575	2.5330	4.2952	3.7205	4.2310		1.7852	1.7754	5.6172	4.7401	5.8554
H11	2.7540	2.1338	3.0357	1.0881	4.2999	3.1229	2.8310	2.7163	3.7798	1.7852		1.7540	4.7401	4.3760	5.0914
H12	2.8918	2.1309	3.9060	1.0892	5.1484	3.0475	4.0553	2.6317	3.6370	1.7754	1.7540		5.8554	5.0914	5.7185
H13	3.4844	4.1149	2.1314	5.0575	1.0839	4.2952	2.5330	4.2310	3.7205	5.6172	4.7401	5.8554		1.7852	1.7754
H14	2.7540	3.0357	2.1338	4.2999	1.0881	2.8310	3.1229	3.7798	2.7163	4.7401	4.3760	5.0914	1.7852		1.7540
H15	2.8918	3.9060	2.1309	5.1484	1.0892	4.0553	3.0475	3.6370	2.6317	5.8554	5.0914	5.7185	1.7754	1.7540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.433	C1	C2	O6	120.391
C1	C3	C5	116.433	C1	C3	O7	120.391
C2	C1	C3	107.315	C2	C1	H8	111.166
C2	C1	H9	108.320	C2	C4	H10	109.914
C2	C4	H11	109.856	C2	C4	H12	109.565
C3	C1	H8	108.320	C3	C1	H9	111.166
C3	C5	H13	109.914	C3	C5	H14	109.856
C3	C5	H15	109.565	C4	C2	O6	123.135
C5	C3	O7	123.135	H8	C1	H9	110.521
H10	C4	H11	110.551	H10	C4	H12	109.574
H11	C4	H12	107.339	H13	C5	H14	110.551
H13	C5	H15	109.574	H14	C5	H15	107.339

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: CID/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: CID/6-31G*

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)