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	hartrees
Energy at 0K	-341.283115
Energy at 298.15K	-341.290946
HF Energy	-341.283115
Nuclear repulsion energy	288.942173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3544	3114	0.01
2	A	3514	3089	0.24
3	A	3390	2979	0.66
4	A	3349	2943	0.36
5	A	1905	1674	1.54
6	A	1670	1468	0.39
7	A	1667	1465	9.37
8	A	1634	1436	2.36
9	A	1544	1357	2.74
10	A	1340	1178	28.49
11	A	1225	1076	10.69
12	A	1130	993	2.41
13	A	1033	908	0.06
14	A	822	723	0.05
15	A	632	555	1.08
16	A	464	408	3.83
17	A	327	288	0.33
18	A	157	138	0.09
19	A	128	112	0.26
20	A	43	38	2.83
21	B	3544	3115	1.00
22	B	3520	3094	0.24
23	B	3514	3089	0.57
24	B	3349	2943	2.69
25	B	1884	1656	76.80
26	B	1670	1467	14.46
27	B	1667	1465	3.75
28	B	1544	1357	20.08
29	B	1367	1202	48.65
30	B	1260	1107	197.22
31	B	1130	993	9.96
32	B	1081	950	0.35
33	B	968	850	6.80
34	B	850	747	2.45
35	B	526	462	15.79
36	B	495	435	0.73
37	B	396	348	0.91
38	B	140	123	0.11
39	B	29	25	3.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.011
C2	0.000	1.282	0.113
C3	0.000	-1.282	0.113
C4	-1.405	1.696	-0.398
C5	1.405	-1.696	-0.398
O6	1.046	1.893	-0.177
O7	-1.046	-1.893	-0.177
H8	-0.900	-0.003	1.643
H9	0.900	0.003	1.643
H10	-1.321	2.509	-1.130
H11	-1.903	0.834	-0.861
H12	-2.024	2.034	0.445
H13	1.321	-2.509	-1.130
H14	1.903	-0.834	-0.861
H15	2.024	-2.034	0.445

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5654	1.5654	2.6151	2.6151	2.4682	2.4682	1.0995	1.0995	3.5536	2.7973	2.9241	3.5536	2.7973	2.9241
C2	1.5654		2.5637	1.5514	3.3324	1.2462	3.3555	2.1911	2.1881	2.1902	2.1848	2.1840	4.2029	3.0078	3.8983
C3	1.5654	2.5637		3.3324	1.5514	3.3555	1.2462	2.1881	2.1911	4.2029	3.0078	3.8983	2.1902	2.1848	2.1840
C4	2.6151	1.5514	3.3324		4.4052	2.4691	3.6141	2.7035	3.5140	1.0968	1.0989	1.0991	5.0652	4.1904	5.1359
C5	2.6151	3.3324	1.5514	4.4052		3.6141	2.4691	3.5140	2.7035	5.0652	4.1904	5.1359	1.0968	1.0989	1.0991
O6	2.4682	1.2462	3.3555	2.4691	3.6141		4.3261	3.2705	2.6285	2.6256	3.2082	3.1357	4.5127	2.9387	4.0939
O7	2.4682	3.3555	1.2462	3.6141	2.4691	4.3261		2.6285	3.2705	4.5127	2.9387	4.0939	2.6256	3.2082	3.1357
H8	1.0995	2.1911	2.1881	2.7035	3.5140	3.2705	2.6285		1.8000	3.7651	2.8244	2.6159	4.3482	3.8498	3.7558
H9	1.0995	2.1881	2.1911	3.5140	2.7035	2.6285	3.2705	1.8000		4.3482	3.8498	3.7558	3.7651	2.8244	2.6159
H10	3.5536	2.1902	4.2029	1.0968	5.0652	2.6256	4.5127	3.7651	4.3482		1.7944	1.7889	5.6721	4.6526	5.8572
H11	2.7973	2.1848	3.0078	1.0989	4.1904	3.2082	2.9387	2.8244	3.8498	1.7944		1.7780	4.6526	4.1560	5.0347
H12	2.9241	2.1840	3.8983	1.0991	5.1359	3.1357	4.0939	2.6159	3.7558	1.7889	1.7780		5.8572	5.0347	5.7375
H13	3.5536	4.2029	2.1902	5.0652	1.0968	4.5127	2.6256	4.3482	3.7651	5.6721	4.6526	5.8572		1.7944	1.7889
H14	2.7973	3.0078	2.1848	4.1904	1.0989	2.9387	3.2082	3.8498	2.8244	4.6526	4.1560	5.0347	1.7944		1.7780
H15	2.9241	3.8983	2.1840	5.1359	1.0991	4.0939	3.1357	3.7558	2.6159	5.8572	5.0347	5.7375	1.7889	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.079	C1	C2	O6	122.366
C1	C3	C5	114.079	C1	C3	O7	122.366
C2	C1	C3	109.941	C2	C1	H8	109.369
C2	C1	H9	109.133	C2	C4	H10	110.425
C2	C4	H11	109.870	C2	C4	H12	109.799
C3	C1	H8	109.133	C3	C1	H9	109.369
C3	C5	H13	110.425	C3	C5	H14	109.870
C3	C5	H15	109.799	C4	C2	O6	123.544
C5	C3	O7	123.544	H8	C1	H9	109.884
H10	C4	H11	109.619	H10	C4	H12	109.107
H11	C4	H12	107.977	H13	C5	H14	109.619
H13	C5	H15	109.107	H14	C5	H15	107.977

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: mPW1PW91/STO-3G

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	-0.189
2	C	0.161
3	C	0.161
4	C	-0.256
5	C	-0.256
6	O	-0.183
7	O	-0.183
8	H	0.092
9	H	0.092
10	H	0.093
11	H	0.095
12	H	0.092
13	H	0.093
14	H	0.095
15	H	0.092

	x	y	z
x	5.211	0.355	0.000
y	0.355	5.436	0.000
z	0.000	0.000	3.445

<r²>	238.913
(<r²>)^1/2	15.457

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)