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	hartrees
Energy at 0K	-345.374862
Energy at 298.15K	-345.383147
HF Energy	-345.374862
Nuclear repulsion energy	294.681691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3112	3060	6.99
2	A	3049	2998	4.03
3	A	3024	2974	2.20
4	A	2984	2934	0.20
5	A	1768	1739	16.39
6	A	1453	1429	5.56
7	A	1450	1426	17.19
8	A	1436	1412	7.38
9	A	1357	1334	7.12
10	A	1242	1221	27.22
11	A	1113	1095	1.96
12	A	1045	1028	0.99
13	A	915	900	0.93
14	A	771	759	0.22
15	A	607	597	1.93
16	A	471	463	4.41
17	A	315	310	0.86
18	A	176	173	0.34
19	A	140	137	0.65
20	A	68	66	6.56
21	B	3111	3060	6.90
22	B	3095	3044	5.75
23	B	3049	2998	0.17
24	B	2983	2934	3.30
25	B	1740	1712	285.55
26	B	1450	1426	1.32
27	B	1446	1422	26.55
28	B	1356	1334	98.67
29	B	1200	1180	108.83
30	B	1156	1137	214.07
31	B	1031	1014	12.31
32	B	971	955	1.16
33	B	868	853	32.17
34	B	788	775	16.42
35	B	529	520	25.23
36	B	483	475	0.64
37	B	401	394	1.17
38	B	176	173	0.75
39	B	51	50	9.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.025
C2	0.000	1.239	0.108
C3	0.000	-1.239	0.108
C4	-1.368	1.736	-0.309
C5	1.368	-1.736	-0.309
O6	1.051	1.726	-0.291
O7	-1.051	-1.726	-0.291
H8	-0.908	-0.030	1.648
H9	0.908	0.030	1.648
H10	-1.277	2.499	-1.095
H11	-1.980	0.885	-0.659
H12	-1.895	2.166	0.563
H13	1.277	-2.499	-1.095
H14	1.980	-0.885	-0.659
H15	1.895	-2.166	0.563

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5412	1.5412	2.5819	2.5819	2.4117	2.4117	1.1011	1.1011	3.5174	2.7457	2.9152	3.5174	2.7457	2.9152
C2	1.5412		2.4773	1.5145	3.3009	1.2252	3.1705	2.1920	2.1575	2.1604	2.1526	2.1584	4.1288	3.0028	3.9232
C3	1.5412	2.4773		3.3009	1.5145	3.1705	1.2252	2.1575	2.1920	4.1288	3.0028	3.9232	2.1604	2.1526	2.1584
C4	2.5819	1.5145	3.3009		4.4211	2.4190	3.4766	2.6762	3.4524	1.0994	1.1053	1.1055	5.0547	4.2663	5.1613
C5	2.5819	3.3009	1.5145	4.4211		3.4766	2.4190	3.4524	2.6762	5.0547	4.2663	5.1613	1.0994	1.1053	1.1055
O6	2.4117	1.2252	3.1705	2.4190	3.4766		4.0411	3.2681	2.5801	2.5810	3.1666	3.0987	4.3063	2.7952	4.0732
O7	2.4117	3.1705	1.2252	3.4766	2.4190	4.0411		2.5801	3.2681	4.3063	2.7952	4.0732	2.5810	3.1666	3.0987
H8	1.1011	2.1920	2.1575	2.6762	3.4524	3.2681	2.5801		1.8162	3.7496	2.7034	2.6416	4.2886	3.7933	3.6873
H9	1.1011	2.1575	2.1920	3.4524	2.6762	2.5801	3.2681	1.8162		4.2886	3.7933	3.6873	3.7496	2.7034	2.6416
H10	3.5174	2.1604	4.1288	1.0994	5.0547	2.5810	4.3063	3.7496	4.2886		1.8139	1.8006	5.6121	4.7164	5.8799
H11	2.7457	2.1526	3.0028	1.1053	4.2663	3.1666	2.7952	2.7034	3.7933	1.8139		1.7724	4.7164	4.3371	5.0810
H12	2.9152	2.1584	3.9232	1.1055	5.1613	3.0987	4.0732	2.6416	3.6873	1.8006	1.7724		5.8799	5.0810	5.7565
H13	3.5174	4.1288	2.1604	5.0547	1.0994	4.3063	2.5810	4.2886	3.7496	5.6121	4.7164	5.8799		1.8139	1.8006
H14	2.7457	3.0028	2.1526	4.2663	1.1053	2.7952	3.1666	3.7933	2.7034	4.7164	4.3371	5.0810	1.8139		1.7724
H15	2.9152	3.9232	2.1584	5.1613	1.1055	4.0732	3.0987	3.6873	2.6416	5.8799	5.0810	5.7565	1.8006	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.333	C1	C2	O6	120.913
C1	C3	C5	115.333	C1	C3	O7	120.913
C2	C1	C3	106.970	C2	C1	H8	111.018
C2	C1	H9	108.325	C2	C4	H10	110.479
C2	C4	H11	109.514	C2	C4	H12	109.962
C3	C1	H8	108.325	C3	C1	H9	111.018
C3	C5	H13	110.479	C3	C5	H14	109.514
C3	C5	H15	109.962	C4	C2	O6	123.663
C5	C3	O7	123.663	H8	C1	H9	111.117
H10	C4	H11	110.715	H10	C4	H12	109.506
H11	C4	H12	106.589	H13	C5	H14	110.715
H13	C5	H15	109.506	H14	C5	H15	106.589

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	C	-0.448
2	C	0.415
3	C	0.415
4	C	-0.571
5	C	-0.571
6	O	-0.394
7	O	-0.394
8	H	0.186
9	H	0.186
10	H	0.193
11	H	0.206
12	H	0.189
13	H	0.193
14	H	0.206
15	H	0.189

	x	y	z
x	9.403	-0.396	0.000
y	-0.396	10.010	0.000
z	0.000	0.000	7.007

<r²>	230.594
(<r²>)^1/2	15.185

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)