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	hartrees
Energy at 0K	-344.170244
Energy at 298.15K	-344.178869
HF Energy	-343.566228
Nuclear repulsion energy	294.166598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3246	3044	7.43
2	A	3196	2997	8.04
3	A	3159	2963	3.11
4	A	3126	2932	0.22
5	A	1813	1700	12.72
6	A	1581	1483	0.18
7	A	1577	1479	30.19
8	A	1569	1471	9.41
9	A	1513	1419	5.34
10	A	1359	1274	29.93
11	A	1226	1149	1.67
12	A	1164	1092	0.68
13	A	1029	965	0.64
14	A	831	779	0.02
15	A	659	618	0.96
16	A	505	473	10.71
17	A	339	318	0.77
18	A	168	157	0.07
19	A	153	143	1.50
20	A	51	47	10.33
21	B	3245	3044	8.67
22	B	3226	3025	5.90
23	B	3196	2997	2.30
24	B	3125	2931	4.72
25	B	1792	1680	223.00
26	B	1578	1480	8.42
27	B	1575	1477	30.48
28	B	1514	1420	69.48
29	B	1374	1289	66.22
30	B	1294	1214	166.58
31	B	1132	1061	7.47
32	B	1095	1026	0.67
33	B	972	911	4.83
34	B	847	794	2.19
35	B	566	531	28.93
36	B	523	490	5.52
37	B	426	399	1.57
38	B	163	153	0.27
39	B	40	38	14.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.000
C2	0.000	1.244	0.108
C3	0.000	-1.244	0.108
C4	-1.344	1.778	-0.323
C5	1.344	-1.778	-0.323
O6	1.069	1.746	-0.259
O7	-1.069	-1.746	-0.259
H8	-0.893	-0.023	1.625
H9	0.893	0.023	1.625
H10	-1.208	2.551	-1.077
H11	-1.960	0.967	-0.721
H12	-1.871	2.201	0.537
H13	1.208	-2.551	-1.077
H14	1.960	-0.967	-0.721
H15	1.871	-2.201	0.537

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5300	1.5300	2.5915	2.5915	2.4029	2.4029	1.0904	1.0904	3.5041	2.7820	2.9254	3.5041	2.7820	2.9254
C2	1.5300		2.4874	1.5091	3.3347	1.2365	3.1959	2.1682	2.1419	2.1384	2.1465	2.1448	4.1548	3.0693	3.9432
C3	1.5300	2.4874		3.3347	1.5091	3.1959	1.2365	2.1419	2.1682	4.1548	3.0693	3.9432	2.1384	2.1465	2.1448
C4	2.5915	1.5091	3.3347		4.4569	2.4135	3.5346	2.6905	3.4465	1.0887	1.0930	1.0941	5.0807	4.3142	5.1868
C5	2.5915	3.3347	1.5091	4.4569		3.5346	2.4135	3.4465	2.6905	5.0807	4.3142	5.1868	1.0887	1.0930	1.0941
O6	2.4029	1.2365	3.1959	2.4135	3.5346		4.0935	3.2443	2.5590	2.5491	3.1612	3.0793	4.3759	2.8931	4.1052
O7	2.4029	3.1959	1.2365	3.5346	2.4135	4.0935		2.5590	3.2443	4.3759	2.8931	4.1052	2.5491	3.1612	3.0793
H8	1.0904	2.1682	2.1419	2.6905	3.4465	3.2443	2.5590		1.7870	3.7448	2.7608	2.6614	4.2550	3.8129	3.6833
H9	1.0904	2.1419	2.1682	3.4465	2.6905	2.5590	3.2443	1.7870		4.2550	3.8129	3.6833	3.7448	2.7608	2.6614
H10	3.5041	2.1384	4.1548	1.0887	5.0807	2.5491	4.3759	3.7448	4.2550		1.7890	1.7802	5.6444	4.7478	5.8874
H11	2.7820	2.1465	3.0693	1.0930	4.3142	3.1612	2.8931	2.7608	3.8129	1.7890		1.7641	4.7478	4.3723	5.1284
H12	2.9254	2.1448	3.9432	1.0941	5.1868	3.0793	4.1052	2.6614	3.6833	1.7802	1.7641		5.8874	5.1284	5.7772
H13	3.5041	4.1548	2.1384	5.0807	1.0887	4.3759	2.5491	4.2550	3.7448	5.6444	4.7478	5.8874		1.7890	1.7802
H14	2.7820	3.0693	2.1465	4.3142	1.0930	2.8931	3.1612	3.8129	2.7608	4.7478	4.3723	5.1284	1.7890		1.7641
H15	2.9254	3.9432	2.1448	5.1868	1.0941	4.1052	3.0793	3.6833	2.6614	5.8874	5.1284	5.7772	1.7802	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	117.010	C1	C2	O6	120.214
C1	C3	C5	117.010	C1	C3	O7	120.214
C2	C1	C3	108.751	C2	C1	H8	110.544
C2	C1	H9	108.475	C2	C4	H10	109.748
C2	C4	H11	110.133	C2	C4	H12	109.935
C3	C1	H8	108.475	C3	C1	H9	110.544
C3	C5	H13	109.748	C3	C5	H14	110.133
C3	C5	H15	109.935	C4	C2	O6	122.743
C5	C3	O7	122.743	H8	C1	H9	110.044
H10	C4	H11	110.174	H10	C4	H12	109.291
H11	C4	H12	107.527	H13	C5	H14	110.174
H13	C5	H15	109.291	H14	C5	H15	107.527

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: CISD/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: CISD/6-31G

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)