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	hartrees
Energy at 0K	-345.530730
Energy at 298.15K	-345.539264
HF Energy	-345.530730
Nuclear repulsion energy	296.209038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3212	4.50
2	A	3147	3147	2.29
3	A	3126	3126	0.83
4	A	3075	3075	0.48
5	A	1798	1798	13.79
6	A	1520	1520	23.43
7	A	1517	1517	7.10
8	A	1503	1503	17.70
9	A	1446	1446	8.43
10	A	1320	1320	32.04
11	A	1181	1181	1.79
12	A	1117	1117	1.38
13	A	992	992	0.10
14	A	821	821	0.01
15	A	645	645	1.27
16	A	499	499	8.24
17	A	336	336	1.07
18	A	179	179	0.20
19	A	143	143	1.03
20	A	63	63	9.27
21	B	3212	3212	3.87
22	B	3200	3200	2.56
23	B	3147	3147	0.30
24	B	3075	3075	1.06
25	B	1776	1776	255.41
26	B	1518	1518	6.16
27	B	1512	1512	30.85
28	B	1446	1446	108.82
29	B	1311	1311	94.38
30	B	1252	1252	195.44
31	B	1095	1095	4.95
32	B	1045	1045	0.87
33	B	941	941	8.07
34	B	837	837	4.89
35	B	556	556	27.98
36	B	512	512	1.66
37	B	425	425	1.46
38	B	179	179	0.69
39	B	17	17	13.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.024
C2	0.000	1.226	0.115
C3	0.000	-1.226	0.115
C4	-1.348	1.716	-0.332
C5	1.348	-1.716	-0.332
O6	1.063	1.722	-0.266
O7	-1.063	-1.722	-0.266
H8	-0.899	-0.020	1.643
H9	0.899	0.020	1.643
H10	-1.234	2.464	-1.116
H11	-1.947	0.873	-0.691
H12	-1.882	2.157	0.517
H13	1.234	-2.464	-1.116
H14	1.947	-0.873	-0.691
H15	1.882	-2.157	0.517

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5259	1.5259	2.5687	2.5687	2.3998	2.3998	1.0917	1.0917	3.4889	2.7375	2.9074	3.4889	2.7375	2.9074
C2	1.5259		2.4510	1.5020	3.2661	1.2335	3.1566	2.1667	2.1435	2.1381	2.1368	2.1382	4.0803	2.9737	3.8917
C3	1.5259	2.4510		3.2661	1.5020	3.1566	1.2335	2.1435	2.1667	4.0803	2.9737	3.8917	2.1381	2.1368	2.1382
C4	2.5687	1.5020	3.2661		4.3636	2.4115	3.4505	2.6672	3.4381	1.0895	1.0954	1.0955	4.9749	4.2053	5.1138
C5	2.5687	3.2661	1.5020	4.3636		3.4505	2.4115	3.4381	2.6672	4.9749	4.2053	5.1138	1.0895	1.0954	1.0955
O6	2.3998	1.2335	3.1566	2.4115	3.4505		4.0478	3.2448	2.5620	2.5593	3.1567	3.0783	4.2749	2.7740	4.0411
O7	2.3998	3.1566	1.2335	3.4505	2.4115	4.0478		2.5620	3.2448	4.2749	2.7740	4.0411	2.5593	3.1567	3.0783
H8	1.0917	2.1667	2.1435	2.6672	3.4381	3.2448	2.5620		1.7990	3.7272	2.7092	2.6410	4.2580	3.7780	3.6837
H9	1.0917	2.1435	2.1667	3.4381	2.6672	2.5620	3.2448	1.7990		4.2580	3.7780	3.6837	3.7272	2.7092	2.6410
H10	3.4889	2.1381	4.0803	1.0895	4.9749	2.5593	4.2749	3.7272	4.2580		1.7948	1.7830	5.5112	4.6296	5.8076
H11	2.7375	2.1368	2.9737	1.0954	4.2053	3.1567	2.7740	2.7092	3.7780	1.7948		1.7640	4.6296	4.2677	5.0300
H12	2.9074	2.1382	3.8917	1.0955	5.1138	3.0783	4.0411	2.6410	3.6837	1.7830	1.7640		5.8076	5.0300	5.7255
H13	3.4889	4.0803	2.1381	4.9749	1.0895	4.2749	2.5593	4.2580	3.7272	5.5112	4.6296	5.8076		1.7948	1.7830
H14	2.7375	2.9737	2.1368	4.2053	1.0954	2.7740	3.1567	3.7780	2.7092	4.6296	4.2677	5.0300	1.7948		1.7640
H15	2.9074	3.8917	2.1382	5.1138	1.0955	4.0411	3.0783	3.6837	2.6410	5.8076	5.0300	5.7255	1.7830	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.068	C1	C2	O6	120.477
C1	C3	C5	116.068	C1	C3	O7	120.477
C2	C1	C3	106.865	C2	C1	H8	110.647
C2	C1	H9	108.816	C2	C4	H10	110.172
C2	C4	H11	109.712	C2	C4	H12	109.821
C3	C1	H8	108.816	C3	C1	H9	110.647
C3	C5	H13	110.172	C3	C5	H14	109.712
C3	C5	H15	109.821	C4	C2	O6	123.365
C5	C3	O7	123.365	H8	C1	H9	110.972
H10	C4	H11	110.464	H10	C4	H12	109.378
H11	C4	H12	107.245	H13	C5	H14	110.464
H13	C5	H15	109.378	H14	C5	H15	107.245

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: M06-2X/6-31G

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	-0.402
2	C	0.332
3	C	0.332
4	C	-0.506
5	C	-0.506
6	O	-0.407
7	O	-0.407
8	H	0.197
9	H	0.197
10	H	0.195
11	H	0.205
12	H	0.186
13	H	0.195
14	H	0.205
15	H	0.186

	x	y	z
x	8.898	0.110	0.000
y	0.110	8.373	0.000
z	0.000	0.000	6.517

<r²>	228.571
(<r²>)^1/2	15.119

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: M06-2X/6-31G

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)