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	hartrees
Energy at 0K	-345.396386
Energy at 298.15K	-345.404708
HF Energy	-345.396386
Nuclear repulsion energy	294.889159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	3087	5.55
2	A	3044	3026	2.64
3	A	3012	2994	2.32
4	A	2969	2952	0.07
5	A	1757	1746	19.57
6	A	1397	1389	5.83
7	A	1390	1381	17.55
8	A	1377	1369	8.85
9	A	1312	1304	9.17
10	A	1221	1214	20.98
11	A	1088	1082	1.19
12	A	1023	1017	0.77
13	A	900	894	1.04
14	A	771	767	0.36
15	A	603	599	2.44
16	A	472	469	3.98
17	A	316	314	0.85
18	A	188	187	0.34
19	A	138	137	0.50
20	A	70	70	6.09
21	B	3105	3087	5.18
22	B	3092	3074	5.15
23	B	3043	3026	0.04
24	B	2969	2952	4.47
25	B	1729	1719	303.30
26	B	1390	1381	1.72
27	B	1384	1376	22.54
28	B	1309	1301	109.94
29	B	1174	1167	150.74
30	B	1141	1134	156.82
31	B	1013	1007	8.79
32	B	945	940	1.00
33	B	859	854	28.52
34	B	792	787	14.94
35	B	528	525	26.79
36	B	484	481	0.72
37	B	404	402	0.99
38	B	188	187	1.07
39	B	41	41	8.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.025
C2	0.000	1.235	0.106
C3	0.000	-1.235	0.106
C4	-1.367	1.740	-0.298
C5	1.367	-1.740	-0.298
O6	1.049	1.715	-0.304
O7	-1.049	-1.715	-0.304
H8	-0.913	-0.033	1.647
H9	0.913	0.033	1.647
H10	-1.279	2.507	-1.088
H11	-1.990	0.887	-0.639
H12	-1.883	2.172	0.586
H13	1.279	-2.507	-1.088
H14	1.990	-0.887	-0.639
H15	1.883	-2.172	0.586

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5396	1.5396	2.5781	2.5781	2.4100	2.4100	1.1058	1.1058	3.5195	2.7413	2.9075	3.5195	2.7413	2.9075
C2	1.5396		2.4708	1.5121	3.2994	1.2243	3.1580	2.1952	2.1576	2.1632	2.1534	2.1567	4.1315	3.0030	3.9221
C3	1.5396	2.4708		3.2994	1.5121	3.1580	1.2243	2.1576	2.1952	4.1315	3.0030	3.9221	2.1632	2.1534	2.1567
C4	2.5781	1.5121	3.2994		4.4257	2.4162	3.4696	2.6710	3.4494	1.1045	1.1106	1.1106	5.0663	4.2761	5.1617
C5	2.5781	3.2994	1.5121	4.4257		3.4696	2.4162	3.4494	2.6710	5.0663	4.2761	5.1617	1.1045	1.1106	1.1106
O6	2.4100	1.2243	3.1580	2.4162	3.4696		4.0207	3.2735	2.5798	2.5813	3.1678	3.0978	4.3004	2.7865	4.0733
O7	2.4100	3.1580	1.2243	3.4696	2.4162	4.0207		2.5798	3.2735	4.3004	2.7865	4.0733	2.5813	3.1678	3.0978
H8	1.1058	2.1952	2.1576	2.6710	3.4494	3.2735	2.5798		1.8281	3.7508	2.6893	2.6319	4.2907	3.7928	3.6767
H9	1.1058	2.1576	2.1952	3.4494	2.6710	2.5798	3.2735	1.8281		4.2907	3.7928	3.6767	3.7508	2.6893	2.6319
H10	3.5195	2.1632	4.1315	1.1045	5.0663	2.5813	4.3004	3.7508	4.2907		1.8258	1.8106	5.6295	4.7336	5.8899
H11	2.7413	2.1534	3.0030	1.1106	4.2761	3.1678	2.7865	2.6893	3.7928	1.8258		1.7786	4.7336	4.3571	5.0844
H12	2.9075	2.1567	3.9221	1.1106	5.1617	3.0978	4.0733	2.6319	3.6767	1.8106	1.7786		5.8899	5.0844	5.7482
H13	3.5195	4.1315	2.1632	5.0663	1.1045	4.3004	2.5813	4.2907	3.7508	5.6295	4.7336	5.8899		1.8258	1.8106
H14	2.7413	3.0030	2.1534	4.2761	1.1106	2.7865	3.1678	3.7928	2.6893	4.7336	4.3571	5.0844	1.8258		1.7786
H15	2.9075	3.9221	2.1567	5.1617	1.1106	4.0733	3.0978	3.6767	2.6319	5.8899	5.0844	5.7482	1.8106	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.300	C1	C2	O6	120.948
C1	C3	C5	115.300	C1	C3	O7	120.948
C2	C1	C3	106.721	C2	C1	H8	111.096
C2	C1	H9	108.171	C2	C4	H10	110.559
C2	C4	H11	109.429	C2	C4	H12	109.684
C3	C1	H8	108.171	C3	C1	H9	111.096
C3	C5	H13	110.559	C3	C5	H14	109.429
C3	C5	H15	109.684	C4	C2	O6	123.663
C5	C3	O7	123.663	H8	C1	H9	111.494
H10	C4	H11	111.027	H10	C4	H12	109.646
H11	C4	H12	106.405	H13	C5	H14	111.027
H13	C5	H15	109.646	H14	C5	H15	106.405

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: PBEPBE/cc-pVDZ

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	0.006
2	C	-0.014
3	C	-0.014
4	C	-0.031
5	C	-0.031
6	O	-0.175
7	O	-0.175
8	H	0.036
9	H	0.036
10	H	0.050
11	H	0.068
12	H	0.063
13	H	0.050
14	H	0.068
15	H	0.063

	x	y	z
x	9.899	-0.717	0.000
y	-0.717	10.424	0.000
z	0.000	0.000	7.448

<r²>	230.277
(<r²>)^1/2	15.175

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)