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	hartrees
Energy at 0K	-345.929769
Energy at 298.15K	-345.938099
HF Energy	-345.929769
Nuclear repulsion energy	295.616843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3035	8.71
2	A	3089	2977	7.69
3	A	3073	2961	3.16
4	A	3029	2919	0.54
5	A	1782	1717	19.89
6	A	1489	1435	7.27
7	A	1486	1432	14.65
8	A	1472	1419	7.02
9	A	1394	1343	3.61
10	A	1270	1224	25.36
11	A	1144	1102	1.58
12	A	1074	1035	0.28
13	A	932	898	1.86
14	A	778	749	0.17
15	A	616	593	1.57
16	A	481	463	5.73
17	A	314	302	0.71
18	A	158	153	0.00
19	A	138	133	1.18
20	A	59	57	8.12
21	B	3150	3035	10.51
22	B	3142	3028	7.33
23	B	3089	2977	0.71
24	B	3029	2919	3.52
25	B	1750	1687	359.11
26	B	1486	1432	1.35
27	B	1480	1426	29.52
28	B	1393	1343	74.38
29	B	1246	1201	82.26
30	B	1182	1139	223.15
31	B	1060	1021	14.32
32	B	995	959	2.45
33	B	884	852	36.73
34	B	792	764	15.72
35	B	541	521	25.11
36	B	491	473	0.93
37	B	396	382	1.47
38	B	157	151	0.16
39	B	44	43	11.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.001
C2	0.000	1.242	0.099
C3	0.000	-1.242	0.099
C4	-1.355	1.769	-0.302
C5	1.355	-1.769	-0.302
O6	1.043	1.732	-0.281
O7	-1.043	-1.732	-0.281
H8	-0.899	-0.029	1.617
H9	0.899	0.029	1.617
H10	-1.250	2.540	-1.064
H11	-1.984	0.950	-0.663
H12	-1.854	2.190	0.578
H13	1.250	-2.540	-1.064
H14	1.984	-0.950	-0.663
H15	1.854	-2.190	0.578

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5346	1.5346	2.5815	2.5815	2.3941	2.3941	1.0904	1.0904	3.5037	2.7582	2.9004	3.5037	2.7582	2.9004
C2	1.5346		2.4832	1.5086	3.3262	1.2138	3.1742	2.1743	2.1408	2.1448	2.1454	2.1369	4.1488	3.0530	3.9297
C3	1.5346	2.4832		3.3262	1.5086	3.1742	1.2138	2.1408	2.1743	4.1488	3.0530	3.9297	2.1448	2.1454	2.1369
C4	2.5815	1.5086	3.3262		4.4575	2.3989	3.5154	2.6691	3.4341	1.0888	1.0943	1.0953	5.0927	4.3218	5.1721
C5	2.5815	3.3262	1.5086	4.4575		3.5154	2.3989	3.4341	2.6691	5.0927	4.3218	5.1721	1.0888	1.0943	1.0953
O6	2.3941	1.2138	3.1742	2.3989	3.5154		4.0440	3.2368	2.5541	2.5543	3.1502	3.0565	4.3478	2.8679	4.0961
O7	2.3941	3.1742	1.2138	3.5154	2.3989	4.0440		2.5541	3.2368	4.3478	2.8679	4.0961	2.5543	3.1502	3.0565
H8	1.0904	2.1743	2.1408	2.6691	3.4341	3.2368	2.5541		1.7993	3.7295	2.7080	2.6297	4.2556	3.7895	3.6510
H9	1.0904	2.1408	2.1743	3.4341	2.6691	2.5541	3.2368	1.7993		4.2556	3.7895	3.6510	3.7295	2.7080	2.6297
H10	3.5037	2.1448	4.1488	1.0888	5.0927	2.5543	4.3478	3.7295	4.2556		1.7964	1.7843	5.6611	4.7748	5.8907
H11	2.7582	2.1454	3.0530	1.0943	4.3218	3.1502	2.8679	2.7080	3.7895	1.7964		1.7589	4.7748	4.4000	5.1120
H12	2.9004	2.1369	3.9297	1.0953	5.1721	3.0565	4.0961	2.6297	3.6510	1.7843	1.7589		5.8907	5.1120	5.7389
H13	3.5037	4.1488	2.1448	5.0927	1.0888	4.3478	2.5543	4.2556	3.7295	5.6611	4.7748	5.8907		1.7964	1.7843
H14	2.7582	3.0530	2.1454	4.3218	1.0943	2.8679	3.1502	3.7895	2.7080	4.7748	4.4000	5.1120	1.7964		1.7589
H15	2.9004	3.9297	2.1369	5.1721	1.0953	4.0961	3.0565	3.6510	2.6297	5.8907	5.1120	5.7389	1.7843	1.7589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.049	C1	C2	O6	120.727
C1	C3	C5	116.049	C1	C3	O7	120.727
C2	C1	C3	108.015	C2	C1	H8	110.710
C2	C1	H9	108.091	C2	C4	H10	110.282
C2	C4	H11	110.007	C2	C4	H12	109.275
C3	C1	H8	108.091	C3	C1	H9	110.710
C3	C5	H13	110.282	C3	C5	H14	110.007
C3	C5	H15	109.275	C4	C2	O6	123.202
C5	C3	O7	123.202	H8	C1	H9	111.187
H10	C4	H11	110.746	H10	C4	H12	109.561
H11	C4	H12	106.898	H13	C5	H14	110.746
H13	C5	H15	109.561	H14	C5	H15	106.898

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: TPSSh/TZVP

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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Number	Element	Mulliken
1	C	-0.186
2	C	0.143
3	C	0.143
4	C	-0.343
5	C	-0.343
6	O	-0.264
7	O	-0.264
8	H	0.142
9	H	0.142
10	H	0.140
11	H	0.148
12	H	0.126
13	H	0.140
14	H	0.148
15	H	0.126

	x	y	z
x	10.265	-0.255	0.000
y	-0.255	10.578	0.000
z	0.000	0.000	7.761

<r²>	232.009
(<r²>)^1/2	15.232

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: TPSSh/TZVP

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)