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	hartrees
Energy at 0K	-344.166768
Energy at 298.15K	-344.175397
HF Energy	-343.566375
Nuclear repulsion energy	294.232748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3248	3038	7.28
2	A	3199	2991	7.95
3	A	3161	2956	3.05
4	A	3129	2926	0.22
5	A	1821	1703	12.24
6	A	1582	1479	0.23
7	A	1577	1475	30.69
8	A	1570	1468	8.99
9	A	1514	1416	5.53
10	A	1360	1272	29.85
11	A	1227	1148	1.77
12	A	1165	1089	0.66
13	A	1030	964	0.59
14	A	832	778	0.02
15	A	660	617	0.99
16	A	506	473	10.76
17	A	339	317	0.76
18	A	167	157	0.10
19	A	152	143	1.46
20	A	50	47	10.33
21	B	3248	3037	8.57
22	B	3228	3019	5.81
23	B	3198	2991	2.29
24	B	3128	2925	4.59
25	B	1800	1684	221.44
26	B	1578	1476	10.01
27	B	1576	1473	28.11
28	B	1515	1417	70.03
29	B	1376	1287	67.19
30	B	1296	1212	164.26
31	B	1133	1060	6.88
32	B	1095	1024	0.68
33	B	973	910	4.40
34	B	849	794	2.06
35	B	568	531	29.15
36	B	524	490	5.44
37	B	426	398	1.62
38	B	163	152	0.26
39	B	41	38	14.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.999
C2	0.000	1.244	0.109
C3	0.000	-1.244	0.109
C4	-1.343	1.776	-0.327
C5	1.343	-1.776	-0.327
O6	1.068	1.749	-0.255
O7	-1.068	-1.749	-0.255
H8	-0.893	-0.023	1.624
H9	0.893	0.023	1.624
H10	-1.206	2.550	-1.080
H11	-1.958	0.965	-0.727
H12	-1.874	2.198	0.532
H13	1.206	-2.550	-1.080
H14	1.958	-0.965	-0.727
H15	1.874	-2.198	0.532

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5296	1.5296	2.5912	2.5912	2.4017	2.4017	1.0904	1.0904	3.5036	2.7824	2.9256	3.5036	2.7824	2.9256
C2	1.5296		2.4880	1.5088	3.3337	1.2355	3.1980	2.1676	2.1413	2.1380	2.1466	2.1447	4.1543	3.0679	3.9416
C3	1.5296	2.4880		3.3337	1.5088	3.1980	1.2355	2.1413	2.1676	4.1543	3.0679	3.9416	2.1380	2.1466	2.1447
C4	2.5912	1.5088	3.3337		4.4533	2.4120	3.5360	2.6913	3.4466	1.0887	1.0929	1.0941	5.0769	4.3093	5.1842
C5	2.5912	3.3337	1.5088	4.4533		3.5360	2.4120	3.4466	2.6913	5.0769	4.3093	5.1842	1.0887	1.0929	1.0941
O6	2.4017	1.2355	3.1980	2.4120	3.5360		4.0975	3.2421	2.5570	2.5476	3.1604	3.0775	4.3790	2.8950	4.1042
O7	2.4017	3.1980	1.2355	3.5360	2.4120	4.0975		2.5570	3.2421	4.3790	2.8950	4.1042	2.5476	3.1604	3.0775
H8	1.0904	2.1676	2.1413	2.6913	3.4466	3.2421	2.5570		1.7866	3.7453	2.7635	2.6618	4.2546	3.8133	3.6848
H9	1.0904	2.1413	2.1676	3.4466	2.6913	2.5570	3.2421	1.7866		4.2546	3.8133	3.6848	3.7453	2.7635	2.6618
H10	3.5036	2.1380	4.1543	1.0887	5.0769	2.5476	4.3790	3.7453	4.2546		1.7888	1.7801	5.6407	4.7420	5.8839
H11	2.7824	2.1466	3.0679	1.0929	4.3093	3.1604	2.8950	2.7635	3.8133	1.7888		1.7640	4.7420	4.3654	5.1254
H12	2.9256	2.1447	3.9416	1.0941	5.1842	3.0775	4.1042	2.6618	3.6848	1.7801	1.7640		5.8839	5.1254	5.7762
H13	3.5036	4.1543	2.1380	5.0769	1.0887	4.3790	2.5476	4.2546	3.7453	5.6407	4.7420	5.8839		1.7888	1.7801
H14	2.7824	3.0679	2.1466	4.3093	1.0929	2.8950	3.1604	3.8133	2.7635	4.7420	4.3654	5.1254	1.7888		1.7640
H15	2.9256	3.9416	2.1447	5.1842	1.0941	4.1042	3.0775	3.6848	2.6618	5.8839	5.1254	5.7762	1.7801	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	117.038	C1	C2	O6	120.217
C1	C3	C5	117.038	C1	C3	O7	120.217
C2	C1	C3	108.833	C2	C1	H8	110.528
C2	C1	H9	108.466	C2	C4	H10	109.738
C2	C4	H11	110.161	C2	C4	H12	109.942
C3	C1	H8	108.466	C3	C1	H9	110.528
C3	C5	H13	109.738	C3	C5	H14	110.161
C3	C5	H15	109.942	C4	C2	O6	122.713
C5	C3	O7	122.713	H8	C1	H9	110.013
H10	C4	H11	110.161	H10	C4	H12	109.282
H11	C4	H12	107.524	H13	C5	H14	110.161
H13	C5	H15	109.282	H14	C5	H15	107.524

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)