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	hartrees
Energy at 0K	-345.476987
Energy at 298.15K	-345.485462
HF Energy	-345.476987
Nuclear repulsion energy	297.544573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3048	8.81
2	A	3125	2995	6.49
3	A	3098	2969	3.04
4	A	3058	2931	0.27
5	A	1848	1772	23.63
6	A	1487	1425	5.42
7	A	1483	1421	24.94
8	A	1469	1408	10.60
9	A	1399	1341	9.30
10	A	1288	1235	23.10
11	A	1154	1106	1.89
12	A	1085	1040	0.88
13	A	947	908	0.87
14	A	804	770	0.17
15	A	630	604	1.92
16	A	494	473	6.18
17	A	321	308	0.82
18	A	172	165	0.09
19	A	143	137	0.91
20	A	64	62	7.51
21	B	3180	3048	9.58
22	B	3170	3038	7.22
23	B	3125	2995	1.02
24	B	3057	2931	3.38
25	B	1820	1745	350.98
26	B	1482	1421	0.74
27	B	1479	1418	33.20
28	B	1397	1339	120.55
29	B	1263	1211	159.38
30	B	1200	1151	136.86
31	B	1066	1022	6.26
32	B	1001	960	0.81
33	B	904	867	18.97
34	B	821	787	8.81
35	B	552	529	27.26
36	B	504	483	1.08
37	B	411	394	1.34
38	B	173	166	0.45
39	B	49	47	10.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.009
C2	0.000	1.228	0.101
C3	0.000	-1.228	0.101
C4	-1.353	1.745	-0.295
C5	1.353	-1.745	-0.295
O6	1.035	1.703	-0.295
O7	-1.035	-1.703	-0.295
H8	-0.898	-0.034	1.628
H9	0.898	0.034	1.628
H10	-1.258	2.505	-1.069
H11	-1.983	0.920	-0.642
H12	-1.855	2.176	0.578
H13	1.258	-2.505	-1.069
H14	1.983	-0.920	-0.642
H15	1.855	-2.176	0.578

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5268	1.5268	2.5642	2.5642	2.3809	2.3809	1.0914	1.0914	3.4892	2.7394	2.8918	3.4892	2.7394	2.8918
C2	1.5268		2.4557	1.5020	3.2901	1.2056	3.1330	2.1745	2.1362	2.1408	2.1403	2.1372	4.1091	3.0162	3.9058
C3	1.5268	2.4557		3.2901	1.5020	3.1330	1.2056	2.1362	2.1745	4.1091	3.0162	3.9058	2.1408	2.1403	2.1372
C4	2.5642	1.5020	3.2901		4.4162	2.3889	3.4620	2.6583	3.4198	1.0894	1.0945	1.0953	5.0474	4.2839	5.1409
C5	2.5642	3.2901	1.5020	4.4162		3.4620	2.3889	3.4198	2.6583	5.0474	4.2839	5.1409	1.0894	1.0945	1.0953
O6	2.3809	1.2056	3.1330	2.3889	3.4620		3.9851	3.2322	2.5496	2.5497	3.1375	3.0557	4.2840	2.8100	4.0594
O7	2.3809	3.1330	1.2056	3.4620	2.3889	3.9851		2.5496	3.2322	4.2840	2.8100	4.0594	2.5497	3.1375	3.0557
H8	1.0914	2.1745	2.1362	2.6583	3.4198	3.2322	2.5496		1.7976	3.7212	2.6905	2.6269	4.2462	3.7737	3.6432
H9	1.0914	2.1362	2.1745	3.4198	2.6583	2.5496	3.2322	1.7976		4.2462	3.7737	3.6432	3.7212	2.6905	2.6269
H10	3.4892	2.1408	4.1091	1.0894	5.0474	2.5497	4.2840	3.7212	4.2462		1.7948	1.7828	5.6057	4.7342	5.8579
H11	2.7394	2.1403	3.0162	1.0945	4.2839	3.1375	2.8100	2.6905	3.7737	1.7948		1.7563	4.7342	4.3720	5.0798
H12	2.8918	2.1372	3.9058	1.0953	5.1409	3.0557	4.0594	2.6269	3.6432	1.7828	1.7563		5.8579	5.0798	5.7190
H13	3.4892	4.1091	2.1408	5.0474	1.0894	4.2840	2.5497	4.2462	3.7212	5.6057	4.7342	5.8579		1.7948	1.7828
H14	2.7394	3.0162	2.1403	4.2839	1.0945	2.8100	3.1375	3.7737	2.6905	4.7342	4.3720	5.0798	1.7948		1.7563
H15	2.8918	3.9058	2.1372	5.1409	1.0953	4.0594	3.0557	3.6432	2.6269	5.8579	5.0798	5.7190	1.7828	1.7563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.690	C1	C2	O6	120.789
C1	C3	C5	115.690	C1	C3	O7	120.789
C2	C1	C3	107.065	C2	C1	H8	111.215
C2	C1	H9	108.207	C2	C4	H10	110.397
C2	C4	H11	110.045	C2	C4	H12	109.750
C3	C1	H8	108.207	C3	C1	H9	111.215
C3	C5	H13	110.397	C3	C5	H14	110.045
C3	C5	H15	109.750	C4	C2	O6	123.471
C5	C3	O7	123.471	H8	C1	H9	110.881
H10	C4	H11	110.544	H10	C4	H12	109.381
H11	C4	H12	106.648	H13	C5	H14	110.544
H13	C5	H15	109.381	H14	C5	H15	106.648

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: PBE1PBE/6-311G*

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	-0.630
2	C	0.321
3	C	0.321
4	C	-0.744
5	C	-0.744
6	O	-0.296
7	O	-0.296
8	H	0.263
9	H	0.263
10	H	0.256
11	H	0.265
12	H	0.251
13	H	0.256
14	H	0.265
15	H	0.251

	x	y	z
x	9.481	-0.399	0.000
y	-0.399	9.506	0.000
z	0.000	0.000	7.229

<r²>	228.071
(<r²>)^1/2	15.102

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)