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	hartrees
Energy at 0K	-345.232070
Energy at 298.15K	-345.222725
HF Energy	-343.727168
Nuclear repulsion energy	297.415356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3316	3316	10.25
2	A	3265	3265	13.97
3	A	3240	3240	5.24
4	A	3195	3195	0.80
5	A	2021	2021	35.52
6	A	1616	1616	11.41
7	A	1609	1609	11.45
8	A	1599	1599	3.63
9	A	1537	1537	5.93
10	A	1386	1386	30.26
11	A	1251	1251	1.48
12	A	1189	1189	0.67
13	A	1027	1027	1.22
14	A	852	852	0.14
15	A	678	678	0.50
16	A	527	527	12.73
17	A	336	336	0.64
18	A	173	173	0.10
19	A	157	157	1.51
20	A	51	51	9.23
21	B	3316	3316	14.50
22	B	3303	3303	11.27
23	B	3264	3264	3.62
24	B	3196	3196	7.74
25	B	1998	1998	436.64
26	B	1610	1610	1.30
27	B	1602	1602	23.49
28	B	1537	1537	70.48
29	B	1423	1423	97.06
30	B	1302	1302	131.89
31	B	1162	1162	5.48
32	B	1097	1097	1.35
33	B	989	989	6.94
34	B	862	862	1.83
35	B	590	590	28.84
36	B	542	542	10.75
37	B	433	433	1.93
38	B	171	171	0.07
39	B	58	58	13.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.000
C2	0.000	1.233	0.101
C3	0.000	-1.233	0.101
C4	-1.341	1.800	-0.285
C5	1.341	-1.800	-0.285
O6	1.027	1.674	-0.302
O7	-1.027	-1.674	-0.302
H8	-0.890	-0.031	1.618
H9	0.890	0.031	1.618
H10	-1.215	2.570	-1.035
H11	-1.985	1.007	-0.657
H12	-1.821	2.223	0.596
H13	1.215	-2.570	-1.035
H14	1.985	-1.007	-0.657
H15	1.821	-2.223	0.596

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5261	1.5261	2.5861	2.5861	2.3567	2.3567	1.0839	1.0839	3.4967	2.7748	2.9021	3.4967	2.7748	2.9021
C2	1.5261		2.4655	1.5058	3.3381	1.1882	3.1093	2.1658	2.1306	2.1346	2.1362	2.1312	4.1510	3.0872	3.9376
C3	1.5261	2.4655		3.3381	1.5058	3.1093	1.1882	2.1306	2.1658	4.1510	3.0872	3.9376	2.1346	2.1362	2.1312
C4	2.5861	1.5058	3.3381		4.4887	2.3710	3.4883	2.6783	3.4244	1.0829	1.0869	1.0885	5.1182	4.3677	5.1920
C5	2.5861	3.3381	1.5058	4.4887		3.4883	2.3710	3.4244	2.6783	5.1182	4.3677	5.1920	1.0829	1.0869	1.0885
O6	2.3567	1.1882	3.1093	2.3710	3.4883		3.9281	3.2045	2.5312	2.5235	3.1048	3.0362	4.3115	2.8695	4.0776
O7	2.3567	3.1093	1.1882	3.4883	2.3710	3.9281		2.5312	3.2045	4.3115	2.8695	4.0776	2.5235	3.1048	3.0362
H8	1.0839	2.1658	2.1306	2.6783	3.4244	3.2045	2.5312		1.7815	3.7295	2.7294	2.6440	4.2335	3.7938	3.6336
H9	1.0839	2.1306	2.1658	3.4244	2.6783	2.5312	3.2045	1.7815		4.2335	3.7938	3.6336	3.7295	2.7294	2.6440
H10	3.4967	2.1346	4.1510	1.0829	5.1182	2.5235	4.3115	3.7295	4.2335		1.7826	1.7740	5.6865	4.8150	5.9041
H11	2.7748	2.1362	3.0872	1.0869	4.3677	3.1048	2.8695	2.7294	3.7938	1.7826		1.7533	4.8150	4.4513	5.1467
H12	2.9021	2.1312	3.9376	1.0885	5.1920	3.0362	4.0776	2.6440	3.6336	1.7740	1.7533		5.9041	5.1467	5.7476
H13	3.4967	4.1510	2.1346	5.1182	1.0829	4.3115	2.5235	4.2335	3.7295	5.6865	4.8150	5.9041		1.7826	1.7740
H14	2.7748	3.0872	2.1362	4.3677	1.0869	2.8695	3.1048	3.7938	2.7294	4.8150	4.4513	5.1467	1.7826		1.7533
H15	2.9021	3.9376	2.1312	5.1920	1.0885	4.0776	3.0362	3.6336	2.6440	5.9041	5.1467	5.7476	1.7740	1.7533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	117.068	C1	C2	O6	120.003
C1	C3	C5	117.068	C1	C3	O7	120.003
C2	C1	C3	107.762	C2	C1	H8	111.022
C2	C1	H9	108.243	C2	C4	H10	110.018
C2	C4	H11	109.908	C2	C4	H12	109.417
C3	C1	H8	108.243	C3	C1	H9	111.022
C3	C5	H13	110.018	C3	C5	H14	109.908
C3	C5	H15	109.417	C4	C2	O6	122.873
C5	C3	O7	122.873	H8	C1	H9	110.525
H10	C4	H11	110.482	H10	C4	H12	109.563
H11	C4	H12	107.407	H13	C5	H14	110.482
H13	C5	H15	109.563	H14	C5	H15	107.407

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: CBS-Q

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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All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: CBS-Q

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)