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	hartrees
Energy at 0K	-345.822831
Energy at 298.15K	-345.831166
HF Energy	-345.822831
Nuclear repulsion energy	294.702896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3044	6.42
2	A	3103	2987	5.52
3	A	3080	2965	2.96
4	A	3040	2927	0.51
5	A	1799	1732	21.88
6	A	1484	1428	6.70
7	A	1477	1422	19.84
8	A	1465	1411	6.33
9	A	1395	1343	4.12
10	A	1272	1224	23.52
11	A	1145	1102	1.58
12	A	1077	1036	0.45
13	A	941	906	1.16
14	A	786	756	0.11
15	A	624	600	1.54
16	A	485	467	6.09
17	A	322	310	0.84
18	A	156	150	0.00
19	A	141	136	1.30
20	A	54	52	9.09
21	B	3162	3044	8.56
22	B	3149	3031	5.15
23	B	3103	2987	0.36
24	B	3040	2927	3.38
25	B	1770	1704	388.95
26	B	1477	1422	1.51
27	B	1470	1415	29.84
28	B	1394	1342	86.80
29	B	1260	1213	101.43
30	B	1190	1145	194.07
31	B	1061	1022	8.06
32	B	999	962	1.07
33	B	897	863	25.77
34	B	802	772	12.07
35	B	547	527	25.47
36	B	498	479	1.29
37	B	409	394	2.08
38	B	155	150	0.17
39	B	39	38	12.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.996
C2	0.000	1.248	0.100
C3	0.000	-1.248	0.100
C4	-1.351	1.792	-0.301
C5	1.351	-1.792	-0.301
O6	1.050	1.735	-0.281
O7	-1.050	-1.735	-0.281
H8	-0.899	-0.031	1.617
H9	0.899	0.031	1.617
H10	-1.235	2.577	-1.050
H11	-1.984	0.983	-0.683
H12	-1.857	2.200	0.583
H13	1.235	-2.577	-1.050
H14	1.984	-0.983	-0.683
H15	1.857	-2.200	0.583

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5367	1.5367	2.5923	2.5923	2.3963	2.3963	1.0927	1.0927	3.5145	2.7797	2.9090	3.5145	2.7797	2.9090
C2	1.5367		2.4957	1.5106	3.3506	1.2180	3.1845	2.1786	2.1425	2.1476	2.1496	2.1426	4.1801	3.0869	3.9463
C3	1.5367	2.4957		3.3506	1.5106	3.1845	1.2180	2.1425	2.1786	4.1801	3.0869	3.9463	2.1476	2.1496	2.1426
C4	2.5923	1.5106	3.3506		4.4886	2.4016	3.5395	2.6844	3.4410	1.0909	1.0961	1.0971	5.1317	4.3560	5.1975
C5	2.5923	3.3506	1.5106	4.4886		3.5395	2.4016	3.4410	2.6844	5.1317	4.3560	5.1975	1.0909	1.0961	1.0971
O6	2.3963	1.2180	3.1845	2.4016	3.5395		4.0548	3.2430	2.5545	2.5535	3.1514	3.0682	4.3831	2.9021	4.1087
O7	2.3963	3.1845	1.2180	3.5395	2.4016	4.0548		2.5545	3.2430	4.3831	2.9021	4.1087	2.5535	3.1514	3.0682
H8	1.0927	2.1786	2.1425	2.6844	3.4410	3.2430	2.5545		1.7990	3.7450	2.7383	2.6396	4.2596	3.8093	3.6567
H9	1.0927	2.1425	2.1786	3.4410	2.6844	2.5545	3.2430	1.7990		4.2596	3.8093	3.6567	3.7450	2.7383	2.6396
H10	3.5145	2.1476	4.1801	1.0909	5.1317	2.5535	4.3831	3.7450	4.2596		1.7984	1.7873	5.7146	4.8137	5.9201
H11	2.7797	2.1496	3.0869	1.0961	4.3560	3.1514	2.9021	2.7383	3.8093	1.7984		1.7608	4.8137	4.4293	5.1476
H12	2.9090	2.1426	3.9463	1.0971	5.1975	3.0682	4.1087	2.6396	3.6567	1.7873	1.7608		5.9201	5.1476	5.7588
H13	3.5145	4.1801	2.1476	5.1317	1.0909	4.3831	2.5535	4.2596	3.7450	5.7146	4.8137	5.9201		1.7984	1.7873
H14	2.7797	3.0869	2.1496	4.3560	1.0961	2.9021	3.1514	3.8093	2.7383	4.8137	4.4293	5.1476	1.7984		1.7608
H15	2.9090	3.9463	2.1426	5.1975	1.0971	4.1087	3.0682	3.6567	2.6396	5.9201	5.1476	5.7588	1.7873	1.7608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.563	C1	C2	O6	120.454
C1	C3	C5	116.563	C1	C3	O7	120.454
C2	C1	C3	108.587	C2	C1	H8	110.768
C2	C1	H9	107.945	C2	C4	H10	110.236
C2	C4	H11	110.088	C2	C4	H12	109.470
C3	C1	H8	107.945	C3	C1	H9	110.768
C3	C5	H13	110.236	C3	C5	H14	110.088
C3	C5	H15	109.470	C4	C2	O6	122.961
C5	C3	O7	122.961	H8	C1	H9	110.817
H10	C4	H11	110.630	H10	C4	H12	109.543
H11	C4	H12	106.806	H13	C5	H14	110.630
H13	C5	H15	109.543	H14	C5	H15	106.806

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B3LYPultrafine/6-31+G**

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	-0.300
2	C	0.364
3	C	0.364
4	C	-0.529
5	C	-0.529
6	O	-0.404
7	O	-0.404
8	H	0.175
9	H	0.175
10	H	0.180
11	H	0.191
12	H	0.172
13	H	0.180
14	H	0.191
15	H	0.172

	x	y	z
x	10.527	-0.121	0.000
y	-0.121	10.596	0.000
z	0.000	0.000	7.860

<r²>	234.279
(<r²>)^1/2	15.306

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)