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	hartrees
Energy at 0K	-345.764906
Energy at 298.15K	-345.773507
HF Energy	-345.764906
Nuclear repulsion energy	298.031316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3019	3.56
2	A	3127	2959	1.80
3	A	3112	2944	0.72
4	A	3059	2894	0.60
5	A	1861	1761	24.63
6	A	1486	1406	8.60
7	A	1481	1401	19.52
8	A	1470	1391	8.90
9	A	1403	1328	7.77
10	A	1292	1222	23.12
11	A	1157	1095	1.54
12	A	1088	1029	0.63
13	A	953	902	0.88
14	A	807	764	0.12
15	A	632	598	1.39
16	A	503	476	7.89
17	A	328	311	0.90
18	A	182	172	0.06
19	A	148	140	1.16
20	A	60	57	8.49
21	B	3191	3019	3.45
22	B	3186	3015	2.99
23	B	3126	2958	0.02
24	B	3059	2894	0.65
25	B	1834	1736	386.54
26	B	1480	1401	1.16
27	B	1477	1397	28.36
28	B	1401	1326	97.35
29	B	1278	1209	129.58
30	B	1210	1145	140.89
31	B	1072	1014	3.51
32	B	1007	953	0.89
33	B	912	863	15.50
34	B	820	776	8.41
35	B	561	531	25.40
36	B	504	477	1.61
37	B	423	401	2.18
38	B	183	173	0.24
39	B	63	60	12.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.022
C2	0.000	1.221	0.104
C3	0.000	-1.221	0.104
C4	-1.351	1.732	-0.313
C5	1.351	-1.732	-0.313
O6	1.037	1.697	-0.282
O7	-1.037	-1.697	-0.282
H8	-0.900	-0.028	1.634
H9	0.900	0.028	1.634
H10	-1.244	2.480	-1.094
H11	-1.970	0.898	-0.653
H12	-1.851	2.171	0.554
H13	1.244	-2.480	-1.094
H14	1.970	-0.898	-0.653
H15	1.851	-2.171	0.554

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5272	1.5272	2.5708	2.5708	2.3782	2.3782	1.0888	1.0888	3.4896	2.7379	2.8911	3.4896	2.7379	2.8911
C2	1.5272		2.4413	1.5040	3.2738	1.2045	3.1207	2.1702	2.1382	2.1378	2.1354	2.1286	4.0839	2.9910	3.8898
C3	1.5272	2.4413		3.2738	1.5040	3.1207	1.2045	2.1382	2.1702	4.0839	2.9910	3.8898	2.1378	2.1354	2.1286
C4	2.5708	1.5040	3.2738		4.3934	2.3884	3.4439	2.6632	3.4298	1.0869	1.0924	1.0926	5.0085	4.2505	5.1223
C5	2.5708	3.2738	1.5040	4.3934		3.4439	2.3884	3.4298	2.6632	5.0085	4.2505	5.1223	1.0869	1.0924	1.0926
O6	2.3782	1.2045	3.1207	2.3884	3.4439		3.9779	3.2247	2.5444	2.5444	3.1334	3.0429	4.2608	2.7835	4.0406
O7	2.3782	3.1207	1.2045	3.4439	2.3884	3.9779		2.5444	3.2247	4.2608	2.7835	4.0406	2.5444	3.1334	3.0429
H8	1.0888	2.1702	2.1382	2.6632	3.4298	3.2247	2.5444		1.8015	3.7219	2.6897	2.6282	4.2487	3.7720	3.6506
H9	1.0888	2.1382	2.1702	3.4298	2.6632	2.5444	3.2247	1.8015		4.2487	3.7720	3.6506	3.7219	2.6897	2.6282
H10	3.4896	2.1378	4.0839	1.0869	5.0085	2.5444	4.2608	3.7219	4.2487		1.7955	1.7831	5.5489	4.6839	5.8245
H11	2.7379	2.1354	2.9910	1.0924	4.2505	3.1334	2.7835	2.6897	3.7720	1.7955		1.7581	4.6839	4.3308	5.0476
H12	2.8911	2.1286	3.8898	1.0926	5.1223	3.0429	4.0406	2.6282	3.6506	1.7831	1.7581		5.8245	5.0476	5.7058
H13	3.4896	4.0839	2.1378	5.0085	1.0869	4.2608	2.5444	4.2487	3.7219	5.5489	4.6839	5.8245		1.7955	1.7831
H14	2.7379	2.9910	2.1354	4.2505	1.0924	2.7835	3.1334	3.7720	2.6897	4.6839	4.3308	5.0476	1.7955		1.7581
H15	2.8911	3.8898	2.1286	5.1223	1.0926	4.0406	3.0429	3.6506	2.6282	5.8245	5.0476	5.7058	1.7831	1.7581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.009	C1	C2	O6	120.598
C1	C3	C5	116.009	C1	C3	O7	120.598
C2	C1	C3	106.117	C2	C1	H8	111.003
C2	C1	H9	108.475	C2	C4	H10	110.163
C2	C4	H11	109.643	C2	C4	H12	109.090
C3	C1	H8	108.475	C3	C1	H9	111.003
C3	C5	H13	110.163	C3	C5	H14	109.643
C3	C5	H15	109.090	C4	C2	O6	123.349
C5	C3	O7	123.349	H8	C1	H9	111.637
H10	C4	H11	110.946	H10	C4	H12	109.794
H11	C4	H12	107.140	H13	C5	H14	110.946
H13	C5	H15	109.794	H14	C5	H15	107.140

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: M06-2X/TZVP

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	-0.421
2	C	0.247
3	C	0.247
4	C	-0.457
5	C	-0.457
6	O	-0.295
7	O	-0.295
8	H	0.202
9	H	0.202
10	H	0.168
11	H	0.181
12	H	0.164
13	H	0.168
14	H	0.181
15	H	0.164

	x	y	z
x	9.888	-0.129	0.000
y	-0.129	9.703	0.000
z	0.000	0.000	7.624

<r²>	227.101
(<r²>)^1/2	15.070

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: M06-2X/TZVP

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)