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	hartrees
Energy at 0K	-343.776698
Energy at 298.15K	-343.785476
HF Energy	-343.776698
Nuclear repulsion energy	297.038181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3298	3004	10.67
2	A	3245	2955	15.53
3	A	3223	2935	5.84
4	A	3176	2892	1.35
5	A	1976	1799	35.29
6	A	1585	1443	10.50
7	A	1574	1433	12.49
8	A	1560	1420	4.79
9	A	1510	1375	5.62
10	A	1375	1252	21.16
11	A	1235	1124	0.51
12	A	1174	1069	0.43
13	A	1020	929	0.90
14	A	850	774	0.02
15	A	677	617	0.62
16	A	525	478	12.10
17	A	336	306	0.89
18	A	174	158	0.28
19	A	156	142	1.24
20	A	43	40	10.12
21	B	3299	3004	15.80
22	B	3289	2995	11.74
23	B	3245	2955	2.79
24	B	3176	2892	6.73
25	B	1951	1777	463.61
26	B	1575	1434	1.18
27	B	1562	1423	25.76
28	B	1509	1375	74.72
29	B	1405	1280	101.71
30	B	1294	1178	103.29
31	B	1147	1045	4.89
32	B	1080	983	0.89
33	B	983	895	5.59
34	B	865	788	1.67
35	B	588	535	29.64
36	B	540	492	12.34
37	B	431	393	3.29
38	B	171	156	0.01
39	B	55	50	14.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.984
C2	0.000	1.241	0.092
C3	0.000	-1.241	0.092
C4	-1.343	1.818	-0.278
C5	1.343	-1.818	-0.278
O6	1.030	1.701	-0.298
O7	-1.030	-1.701	-0.298
H8	-0.893	-0.033	1.603
H9	0.893	0.033	1.603
H10	-1.218	2.610	-1.009
H11	-1.988	1.030	-0.668
H12	-1.819	2.215	0.621
H13	1.218	-2.610	-1.009
H14	1.988	-1.030	-0.668
H15	1.819	-2.215	0.621

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5286	1.5286	2.5880	2.5880	2.3657	2.3657	1.0870	1.0870	3.5028	2.7824	2.8893	3.5028	2.7824	2.8893
C2	1.5286		2.4826	1.5070	3.3609	1.1931	3.1412	2.1686	2.1307	2.1378	2.1385	2.1301	4.1868	3.1126	3.9413
C3	1.5286	2.4826		3.3609	1.5070	3.1412	1.1931	2.1307	2.1686	4.1868	3.1126	3.9413	2.1378	2.1385	2.1301
C4	2.5880	1.5070	3.3609		4.5191	2.3751	3.5321	2.6759	3.4234	1.0857	1.0901	1.0919	5.1667	4.3990	5.2023
C5	2.5880	3.3609	1.5070	4.5191		3.5321	2.3751	3.4234	2.6759	5.1667	4.3990	5.2023	1.0857	1.0901	1.0919
O6	2.3657	1.1931	3.1412	2.3751	3.5321		3.9760	3.2117	2.5324	2.5269	3.1129	3.0374	4.3729	2.9175	4.0985
O7	2.3657	3.1412	1.1931	3.5321	2.3751	3.9760		2.5324	3.2117	4.3729	2.9175	4.0985	2.5269	3.1129	3.0374
H8	1.0870	2.1686	2.1307	2.6759	3.4234	3.2117	2.5324		1.7879	3.7298	2.7356	2.6217	4.2335	3.8014	3.6173
H9	1.0870	2.1307	2.1686	3.4234	2.6759	2.5324	3.2117	1.7879		4.2335	3.8014	3.6173	3.7298	2.7356	2.6217
H10	3.5028	2.1378	4.1868	1.0857	5.1667	2.5269	4.3729	3.7298	4.2335		1.7900	1.7816	5.7606	4.8626	5.9297
H11	2.7824	2.1385	3.1126	1.0901	4.3990	3.1129	2.9175	2.7356	3.8014	1.7900		1.7585	4.8626	4.4774	5.1657
H12	2.8893	2.1301	3.9413	1.0919	5.2023	3.0374	4.0985	2.6217	3.6173	1.7816	1.7585		5.9297	5.1657	5.7326
H13	3.5028	4.1868	2.1378	5.1667	1.0857	4.3729	2.5269	4.2335	3.7298	5.7606	4.8626	5.9297		1.7900	1.7816
H14	2.7824	3.1126	2.1385	4.3990	1.0901	2.9175	3.1129	3.8014	2.7356	4.8626	4.4774	5.1657	1.7900		1.7585
H15	2.8893	3.9413	2.1301	5.2023	1.0919	4.0985	3.0374	3.6173	2.6217	5.9297	5.1657	5.7326	1.7816	1.7585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.980	C1	C2	O6	120.234
C1	C3	C5	116.980	C1	C3	O7	120.234
C2	C1	C3	108.597	C2	C1	H8	110.884
C2	C1	H9	107.909	C2	C4	H10	110.025
C2	C4	H11	109.811	C2	C4	H12	109.047
C3	C1	H8	107.909	C3	C1	H9	110.884
C3	C5	H13	110.025	C3	C5	H14	109.811
C3	C5	H15	109.047	C4	C2	O6	122.775
C5	C3	O7	122.775	H8	C1	H9	110.652
H10	C4	H11	110.705	H10	C4	H12	109.805
H11	C4	H12	107.395	H13	C5	H14	110.705
H13	C5	H15	109.805	H14	C5	H15	107.395

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: HF/aug-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	0.671
2	C	0.197
3	C	0.197
4	C	0.366
5	C	0.366
6	O	-0.803
7	O	-0.803
8	H	-0.133
9	H	-0.133
10	H	-0.078
11	H	0.024
12	H	0.091
13	H	-0.078
14	H	0.024
15	H	0.091

	x	y	z
x	9.852	-0.161	0.000
y	-0.161	9.641	0.000
z	0.000	0.000	7.780

<r²>	232.197
(<r²>)^1/2	15.238

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)