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	hartrees
Energy at 0K	-343.763939
Energy at 298.15K	-343.772429
HF Energy	-343.763939
Nuclear repulsion energy	293.922368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3084	3067	11.35
2	A	3033	3016	3.28
3	A	3020	3003	4.31
4	A	2970	2954	0.09
5	A	1677	1667	9.10
6	A	1504	1496	17.04
7	A	1497	1489	2.67
8	A	1474	1466	13.34
9	A	1392	1384	3.64
10	A	1233	1226	26.80
11	A	1122	1116	5.16
12	A	1085	1079	3.24
13	A	907	902	4.05
14	A	751	747	0.04
15	A	616	613	1.70
16	A	457	454	3.74
17	A	331	329	0.90
18	A	218	217	0.41
19	A	149	148	0.23
20	A	80	80	5.34
21	B	3104	3087	5.75
22	B	3083	3066	8.26
23	B	3020	3003	0.03
24	B	2970	2953	6.12
25	B	1654	1645	153.34
26	B	1503	1495	6.41
27	B	1492	1483	35.32
28	B	1391	1383	105.90
29	B	1232	1226	43.76
30	B	1129	1123	200.54
31	B	1040	1034	40.18
32	B	1017	1011	3.73
33	B	846	841	74.40
34	B	734	730	23.80
35	B	525	522	26.96
36	B	491	488	2.10
37	B	418	415	0.50
38	B	218	217	1.36
39	B	38	38	10.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.068
C2	0.000	1.232	0.116
C3	0.000	-1.232	0.116
C4	-1.411	1.641	-0.311
C5	1.411	-1.641	-0.311
O6	1.057	1.730	-0.314
O7	-1.057	-1.730	-0.314
H8	-0.912	-0.013	1.679
H9	0.912	0.013	1.679
H10	-1.370	2.350	-1.149
H11	-1.966	0.727	-0.591
H12	-1.940	2.104	0.541
H13	1.370	-2.350	-1.149
H14	1.966	-0.727	-0.591
H15	1.940	-2.104	0.541

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5573	1.5573	2.5662	2.5662	2.4539	2.4539	1.0978	1.0978	3.5094	2.6738	2.9099	3.5094	2.6738	2.9099
C2	1.5573		2.4648	1.5297	3.2293	1.2448	3.1748	2.1971	2.1819	2.1741	2.1497	2.1687	4.0387	2.8649	3.8826
C3	1.5573	2.4648		3.2293	1.5297	3.1748	1.2448	2.1819	2.1971	4.0387	2.8649	3.8826	2.1741	2.1497	2.1687
C4	2.5662	1.5297	3.2293		4.3278	2.4691	3.3896	2.6357	3.4649	1.0984	1.1049	1.1048	4.9357	4.1341	5.0967
C5	2.5662	3.2293	1.5297	4.3278		3.3896	2.4691	3.4649	2.6357	4.9357	4.1341	5.0967	1.0984	1.1049	1.1048
O6	2.4539	1.2448	3.1748	2.4691	3.3896		4.0549	3.3000	2.6348	2.6401	3.1968	3.1386	4.1765	2.6353	4.0265
O7	2.4539	3.1748	1.2448	3.3896	2.4691	4.0549		2.6348	3.3000	4.1765	2.6353	4.0265	2.6401	3.1968	3.1386
H8	1.0978	2.1971	2.1819	2.6357	3.4649	3.3000	2.6348		1.8242	3.7141	2.6108	2.6145	4.3204	3.7349	3.7147
H9	1.0978	2.1819	2.1971	3.4649	2.6357	2.6348	3.3000	1.8242		4.3204	3.7349	3.7147	3.7141	2.6108	2.6145
H10	3.5094	2.1741	4.0387	1.0984	4.9357	2.6401	4.1765	3.7141	4.3204		1.8161	1.8004	5.4403	4.5729	5.8008
H11	2.6738	2.1497	2.8649	1.1049	4.1341	3.1968	2.6353	2.6108	3.7349	1.8161		1.7826	4.5729	4.1927	4.9554
H12	2.9099	2.1687	3.8826	1.1048	5.0967	3.1386	4.0265	2.6145	3.7147	1.8004	1.7826		5.8008	4.9554	5.7236
H13	3.5094	4.0387	2.1741	4.9357	1.0984	4.1765	2.6401	4.3204	3.7141	5.4403	4.5729	5.8008		1.8161	1.8004
H14	2.6738	2.8649	2.1497	4.1341	1.1049	2.6353	3.1968	3.7349	2.6108	4.5729	4.1927	4.9554	1.8161		1.7826
H15	2.9099	3.8826	2.1687	5.0967	1.1048	4.0265	3.1386	3.7147	2.6145	5.8008	4.9554	5.7236	1.8004	1.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.460	C1	C2	O6	121.863
C1	C3	C5	112.460	C1	C3	O7	121.863
C2	C1	C3	104.626	C2	C1	H8	110.485
C2	C1	H9	109.300	C2	C4	H10	110.565
C2	C4	H11	108.283	C2	C4	H12	109.761
C3	C1	H8	109.300	C3	C1	H9	110.485
C3	C5	H13	110.565	C3	C5	H14	108.283
C3	C5	H15	109.761	C4	C2	O6	125.417
C5	C3	O7	125.417	H8	C1	H9	112.367
H10	C4	H11	111.022	H10	C4	H12	109.603
H11	C4	H12	107.546	H13	C5	H14	111.022
H13	C5	H15	109.603	H14	C5	H15	107.546

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: BLYP/3-21G

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	-0.504
2	C	0.400
3	C	0.400
4	C	-0.595
5	C	-0.595
6	O	-0.401
7	O	-0.401
8	H	0.210
9	H	0.210
10	H	0.208
11	H	0.221
12	H	0.209
13	H	0.208
14	H	0.221
15	H	0.209

	x	y	z
x	8.794	-0.458	0.000
y	-0.458	9.202	0.000
z	0.000	0.000	6.506

<r²>	228.070
(<r²>)^1/2	15.102

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)