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	hartrees
Energy at 0K	-344.834217
Energy at 298.15K	-344.842694
HF Energy	-343.723018
Nuclear repulsion energy	295.914846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3177	3177
2	A	3127	3127
3	A	3085	3085
4	A	3055	3055
5	A	1803	1803
6	A	1519	1519
7	A	1515	1515
8	A	1504	1504
9	A	1431	1431
10	A	1304	1304
11	A	1166	1166
12	A	1097	1097
13	A	967	967
14	A	807	807
15	A	629	629
16	A	489	489
17	A	320	320
18	A	170	170
19	A	148	148
20	A	62	62
21	B	3177	3177
22	B	3152	3152
23	B	3127	3127
24	B	3054	3054
25	B	1783	1783
26	B	1516	1516
27	B	1512	1512
28	B	1432	1432
29	B	1290	1290
30	B	1224	1224
31	B	1080	1080
32	B	1023	1023
33	B	920	920
34	B	820	820
35	B	546	546
36	B	495	495
37	B	416	416
38	B	165	165
39	B	65	65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.029
C2	0.000	1.225	0.110
C3	0.000	-1.225	0.110
C4	-1.357	1.740	-0.310
C5	1.357	-1.740	-0.310
O6	1.055	1.700	-0.293
O7	-1.055	-1.700	-0.293
H8	-0.902	-0.030	1.652
H9	0.902	0.030	1.652
H10	-1.242	2.498	-1.090
H11	-1.973	0.904	-0.669
H12	-1.871	2.177	0.558
H13	1.242	-2.498	-1.090
H14	1.973	-0.904	-0.669
H15	1.871	-2.177	0.558

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5311	1.5311	2.5811	2.5811	2.3979	2.3979	1.0966	1.0966	3.5035	2.7550	2.9090	3.5035	2.7550	2.9090
C2	1.5311		2.4496	1.5114	3.2877	1.2251	3.1356	2.1826	2.1490	2.1461	2.1450	2.1470	4.1042	3.0049	3.9083
C3	1.5311	2.4496		3.2877	1.5114	3.1356	1.2251	2.1490	2.1826	4.1042	3.0049	3.9083	2.1461	2.1450	2.1470
C4	2.5811	1.5114	3.2877		4.4138	2.4125	3.4539	2.6807	3.4463	1.0941	1.0985	1.0993	5.0330	4.2673	5.1499
C5	2.5811	3.2877	1.5114	4.4138		3.4539	2.4125	3.4463	2.6807	5.0330	4.2673	5.1499	1.0941	1.0985	1.0993
O6	2.3979	1.2251	3.1356	2.4125	3.4539		4.0020	3.2561	2.5680	2.5591	3.1530	3.0843	4.2779	2.7869	4.0528
O7	2.3979	3.1356	1.2251	3.4539	2.4125	4.0020		2.5680	3.2561	4.2779	2.7869	4.0528	2.5591	3.1530	3.0843
H8	1.0966	2.1826	2.1490	2.6807	3.4463	3.2561	2.5680		1.8051	3.7447	2.7205	2.6465	4.2672	3.7963	3.6739
H9	1.0966	2.1490	2.1826	3.4463	2.6807	2.5680	3.2561	1.8051		4.2672	3.7963	3.6739	3.7447	2.7205	2.6465
H10	3.5035	2.1461	4.1042	1.0941	5.0330	2.5591	4.2779	3.7447	4.2672		1.8036	1.7933	5.5802	4.7000	5.8540
H11	2.7550	2.1450	3.0049	1.0985	4.2673	3.1530	2.7869	2.7205	3.7963	1.8036		1.7709	4.7000	4.3400	5.0768
H12	2.9090	2.1470	3.9083	1.0993	5.1499	3.0843	4.0528	2.6465	3.6739	1.7933	1.7709		5.8540	5.0768	5.7414
H13	3.5035	4.1042	2.1461	5.0330	1.0941	4.2779	2.5591	4.2672	3.7447	5.5802	4.7000	5.8540		1.8036	1.7933
H14	2.7550	3.0049	2.1450	4.2673	1.0985	2.7869	3.1530	3.7963	2.7205	4.7000	4.3400	5.0768	1.8036		1.7709
H15	2.9090	3.9083	2.1470	5.1499	1.0993	4.0528	3.0843	3.6739	2.6465	5.8540	5.0768	5.7414	1.7933	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.066	C1	C2	O6	120.521
C1	C3	C5	116.066	C1	C3	O7	120.521
C2	C1	C3	106.251	C2	C1	H8	111.253
C2	C1	H9	108.609	C2	C4	H10	109.876
C2	C4	H11	109.531	C2	C4	H12	109.638
C3	C1	H8	108.609	C3	C1	H9	111.253
C3	C5	H13	109.876	C3	C5	H14	109.531
C3	C5	H15	109.638	C4	C2	O6	123.335
C5	C3	O7	123.335	H8	C1	H9	110.789
H10	C4	H11	110.694	H10	C4	H12	109.693
H11	C4	H12	107.368	H13	C5	H14	110.694
H13	C5	H15	109.693	H14	C5	H15	107.368

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: QCISD(T)=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: QCISD(T)=FULL/6-31G*

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)