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	hartrees
Energy at 0K	-345.794720
Energy at 298.15K	-345.803137
HF Energy	-345.794720
Nuclear repulsion energy	295.390674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3044	8.03
2	A	3110	2987	6.76
3	A	3089	2967	2.99
4	A	3050	2929	0.50
5	A	1827	1754	19.92
6	A	1504	1444	5.59
7	A	1501	1441	16.20
8	A	1489	1430	5.77
9	A	1413	1357	5.23
10	A	1282	1231	27.94
11	A	1155	1109	2.09
12	A	1088	1045	0.91
13	A	946	909	1.33
14	A	790	758	0.19
15	A	627	602	1.39
16	A	486	467	6.46
17	A	321	308	0.78
18	A	175	168	0.15
19	A	145	139	0.97
20	A	60	58	7.22
21	B	3170	3044	9.13
22	B	3154	3029	7.33
23	B	3110	2987	1.08
24	B	3050	2929	3.34
25	B	1801	1729	296.89
26	B	1501	1441	0.74
27	B	1496	1437	24.91
28	B	1413	1357	81.61
29	B	1268	1218	96.54
30	B	1197	1150	192.86
31	B	1072	1029	8.61
32	B	1011	971	0.63
33	B	900	864	25.30
34	B	802	770	11.05
35	B	546	524	26.45
36	B	498	478	0.87
37	B	411	395	1.29
38	B	175	168	0.45
39	B	49	47	10.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.012
C2	0.000	1.240	0.104
C3	0.000	-1.240	0.104
C4	-1.360	1.767	-0.298
C5	1.360	-1.767	-0.298
O6	1.045	1.717	-0.294
O7	-1.045	-1.717	-0.294
H8	-0.899	-0.031	1.633
H9	0.899	0.031	1.633
H10	-1.255	2.536	-1.066
H11	-1.984	0.942	-0.663
H12	-1.870	2.189	0.577
H13	1.255	-2.536	-1.066
H14	1.984	-0.942	-0.663
H15	1.870	-2.189	0.577

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5374	1.5374	2.5862	2.5862	2.3971	2.3971	1.0931	1.0931	3.5109	2.7623	2.9117	3.5109	2.7623	2.9117
C2	1.5374		2.4807	1.5126	3.3247	1.2153	3.1617	2.1827	2.1470	2.1501	2.1480	2.1495	4.1482	3.0475	3.9346
C3	1.5374	2.4807		3.3247	1.5126	3.1617	1.2153	2.1470	2.1827	4.1482	3.0475	3.9346	2.1501	2.1480	2.1495
C4	2.5862	1.5126	3.3247		4.4589	2.4051	3.4981	2.6788	3.4419	1.0917	1.0968	1.0977	5.0936	4.3188	5.1813
C5	2.5862	3.3247	1.5126	4.4589		3.4981	2.4051	3.4419	2.6788	5.0936	4.3188	5.1813	1.0917	1.0968	1.0977
O6	2.3971	1.2153	3.1617	2.4051	3.4981		4.0199	3.2479	2.5646	2.5606	3.1482	3.0783	4.3281	2.8441	4.0863
O7	2.3971	3.1617	1.2153	3.4981	2.4051	4.0199		2.5646	3.2479	4.3281	2.8441	4.0863	2.5606	3.1482	3.0783
H8	1.0931	2.1827	2.1470	2.6788	3.4419	3.2479	2.5646		1.7993	3.7420	2.7197	2.6434	4.2663	3.7967	3.6659
H9	1.0931	2.1470	2.1827	3.4419	2.6788	2.5646	3.2479	1.7993		4.2663	3.7967	3.6659	3.7420	2.7197	2.6434
H10	3.5109	2.1501	4.1482	1.0917	5.0936	2.5606	4.3281	3.7420	4.2663		1.7989	1.7878	5.6601	4.7702	5.8987
H11	2.7623	2.1480	3.0475	1.0968	4.3188	3.1482	2.8441	2.7197	3.7967	1.7989		1.7624	4.7702	4.3927	5.1180
H12	2.9117	2.1495	3.9346	1.0977	5.1813	3.0783	4.0863	2.6434	3.6659	1.7878	1.7624		5.8987	5.1180	5.7579
H13	3.5109	4.1482	2.1501	5.0936	1.0917	4.3281	2.5606	4.2663	3.7420	5.6601	4.7702	5.8987		1.7989	1.7878
H14	2.7623	3.0475	2.1480	4.3188	1.0968	2.8441	3.1482	3.7967	2.7197	4.7702	4.3927	5.1180	1.7989		1.7624
H15	2.9117	3.9346	2.1495	5.1813	1.0977	4.0863	3.0783	3.6659	2.6434	5.8987	5.1180	5.7579	1.7878	1.7624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.969	C1	C2	O6	120.656
C1	C3	C5	115.969	C1	C3	O7	120.656
C2	C1	C3	107.563	C2	C1	H8	111.018
C2	C1	H9	108.218	C2	C4	H10	110.250
C2	C4	H11	109.780	C2	C4	H12	109.843
C3	C1	H8	108.218	C3	C1	H9	111.018
C3	C5	H13	110.250	C3	C5	H14	109.780
C3	C5	H15	109.843	C4	C2	O6	123.316
C5	C3	O7	123.316	H8	C1	H9	110.769
H10	C4	H11	110.563	H10	C4	H12	109.488
H11	C4	H12	106.855	H13	C5	H14	110.563
H13	C5	H15	109.488	H14	C5	H15	106.855

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B3LYP/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	-0.414
2	C	0.440
3	C	0.440
4	C	-0.531
5	C	-0.531
6	O	-0.426
7	O	-0.426
8	H	0.174
9	H	0.174
10	H	0.181
11	H	0.194
12	H	0.175
13	H	0.181
14	H	0.194
15	H	0.175

	x	y	z
x	9.026	-0.255	0.000
y	-0.255	9.139	0.000
z	0.000	0.000	6.793

<r²>	231.189
(<r²>)^1/2	15.205

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)