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	hartrees
Energy at 0K	-345.573627
Energy at 298.15K	-345.581911
HF Energy	-345.573627
Nuclear repulsion energy	291.043079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3094	3071	10.64
2	A	3026	3003	9.37
3	A	3013	2990	3.54
4	A	2967	2944	0.50
5	A	1653	1641	10.23
6	A	1481	1470	4.91
7	A	1479	1467	17.55
8	A	1465	1454	11.19
9	A	1393	1382	2.36
10	A	1249	1239	29.29
11	A	1131	1122	2.82
12	A	1069	1061	1.50
13	A	937	930	1.71
14	A	761	755	0.05
15	A	611	607	1.88
16	A	466	462	4.74
17	A	323	320	0.89
18	A	172	171	0.28
19	A	142	141	0.97
20	A	61	60	8.10
21	B	3094	3071	12.05
22	B	3081	3058	8.59
23	B	3026	3003	1.11
24	B	2967	2944	5.27
25	B	1628	1616	209.55
26	B	1479	1467	3.01
27	B	1472	1461	37.20
28	B	1393	1382	82.85
29	B	1248	1239	34.45
30	B	1162	1153	272.96
31	B	1044	1036	32.47
32	B	1007	999	2.04
33	B	878	872	47.09
34	B	771	765	19.28
35	B	526	522	26.52
36	B	486	483	0.84
37	B	407	404	1.22
38	B	171	170	0.86
39	B	28	28	10.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.012
C2	0.000	1.261	0.109
C3	0.000	-1.261	0.109
C4	-1.366	1.783	-0.308
C5	1.366	-1.783	-0.308
O6	1.078	1.764	-0.286
O7	-1.078	-1.764	-0.286
H8	-0.904	-0.022	1.638
H9	0.904	0.022	1.638
H10	-1.261	2.558	-1.080
H11	-1.990	0.951	-0.681
H12	-1.893	2.210	0.566
H13	1.261	-2.558	-1.080
H14	1.990	-0.951	-0.681
H15	1.893	-2.210	0.566

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5509	1.5509	2.6051	2.6051	2.4409	2.4409	1.1000	1.1000	3.5361	2.7806	2.9435	3.5361	2.7806	2.9435
C2	1.5509		2.5216	1.5208	3.3623	1.2532	3.2356	2.1909	2.1658	2.1640	2.1636	2.1662	4.1930	3.0785	3.9795
C3	1.5509	2.5216		3.3623	1.5208	3.2356	1.2532	2.1658	2.1909	4.1930	3.0785	3.9795	2.1640	2.1636	2.1662
C4	2.6051	1.5208	3.3623		4.4926	2.4442	3.5592	2.6934	3.4702	1.0986	1.1049	1.1059	5.1320	4.3452	5.2276
C5	2.6051	3.3623	1.5208	4.4926		3.5592	2.4442	3.4702	2.6934	5.1320	4.3452	5.2276	1.0986	1.1049	1.1059
O6	2.4409	1.2532	3.2356	2.4442	3.5592		4.1350	3.2891	2.6012	2.5937	3.1985	3.1222	4.3981	2.8918	4.1454
O7	2.4409	3.2356	1.2532	3.5592	2.4442	4.1350		2.6012	3.2891	4.3981	2.8918	4.1454	2.5937	3.1985	3.1222
H8	1.1000	2.1909	2.1658	2.6934	3.4702	3.2891	2.6012		1.8094	3.7633	2.7389	2.6653	4.3013	3.8235	3.7094
H9	1.1000	2.1658	2.1909	3.4702	2.6934	2.6012	3.2891	1.8094		4.3013	3.8235	3.7094	3.7633	2.7389	2.6653
H10	3.5361	2.1640	4.1930	1.0986	5.1320	2.5937	4.3981	3.7633	4.3013		1.8089	1.7970	5.7028	4.7998	5.9482
H11	2.7806	2.1636	3.0785	1.1049	4.3452	3.1985	2.8918	2.7389	3.8235	1.8089		1.7748	4.7998	4.4116	5.1599
H12	2.9435	2.1662	3.9795	1.1059	5.2276	3.1222	4.1454	2.6653	3.7094	1.7970	1.7748		5.9482	5.1599	5.8192
H13	3.5361	4.1930	2.1640	5.1320	1.0986	4.3981	2.5937	4.3013	3.7633	5.7028	4.7998	5.9482		1.8089	1.7970
H14	2.7806	3.0785	2.1636	4.3452	1.1049	2.8918	3.1985	3.8235	2.7389	4.7998	4.4116	5.1599	1.8089		1.7748
H15	2.9435	3.9795	2.1662	5.2276	1.1059	4.1454	3.1222	3.7094	2.6653	5.9482	5.1599	5.8192	1.7970	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.011	C1	C2	O6	120.663
C1	C3	C5	116.011	C1	C3	O7	120.663
C2	C1	C3	108.777	C2	C1	H8	110.323
C2	C1	H9	108.374	C2	C4	H10	110.368
C2	C4	H11	109.958	C2	C4	H12	110.113
C3	C1	H8	108.374	C3	C1	H9	110.323
C3	C5	H13	110.368	C3	C5	H14	109.958
C3	C5	H15	110.113	C4	C2	O6	123.258
C5	C3	O7	123.258	H8	C1	H9	110.653
H10	C4	H11	110.343	H10	C4	H12	109.202
H11	C4	H12	106.790	H13	C5	H14	110.343
H13	C5	H15	109.202	H14	C5	H15	106.790

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: BLYP/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	-0.320
2	C	0.326
3	C	0.326
4	C	-0.431
5	C	-0.431
6	O	-0.369
7	O	-0.369
8	H	0.150
9	H	0.150
10	H	0.157
11	H	0.172
12	H	0.155
13	H	0.157
14	H	0.172
15	H	0.155

	x	y	z
x	9.441	-0.179	0.000
y	-0.179	9.984	0.000
z	0.000	0.000	6.776

<r²>	237.744
(<r²>)^1/2	15.419

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)