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	hartrees
Energy at 0K	-345.639107
Energy at 298.15K	-345.647487
HF Energy	-345.639107
Nuclear repulsion energy	297.476859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3209	3064	6.06
2	A	3151	3008	4.29
3	A	3120	2979	1.91
4	A	3080	2941	0.33
5	A	1866	1782	20.93
6	A	1500	1432	7.90
7	A	1497	1429	16.84
8	A	1484	1417	8.31
9	A	1410	1346	8.79
10	A	1292	1234	26.93
11	A	1155	1103	1.67
12	A	1085	1036	0.87
13	A	951	908	0.51
14	A	803	767	0.19
15	A	626	598	1.39
16	A	488	466	6.73
17	A	316	301	0.75
18	A	174	166	0.19
19	A	134	128	0.99
20	A	61	58	7.22
21	B	3209	3064	6.23
22	B	3193	3049	5.17
23	B	3150	3008	0.48
24	B	3080	2940	2.20
25	B	1840	1757	312.23
26	B	1497	1429	1.40
27	B	1493	1426	24.72
28	B	1409	1346	105.40
29	B	1268	1210	155.00
30	B	1207	1153	140.15
31	B	1069	1020	4.55
32	B	1004	959	0.87
33	B	907	866	16.10
34	B	822	785	8.46
35	B	544	519	27.07
36	B	498	476	1.11
37	B	402	384	1.12
38	B	173	166	0.61
39	B	27	26	11.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.013
C2	0.000	1.226	0.104
C3	0.000	-1.226	0.104
C4	-1.353	1.738	-0.301
C5	1.353	-1.738	-0.301
O6	1.040	1.701	-0.292
O7	-1.040	-1.701	-0.292
H8	-0.898	-0.031	1.631
H9	0.898	0.031	1.631
H10	-1.254	2.494	-1.079
H11	-1.974	0.907	-0.647
H12	-1.859	2.172	0.568
H13	1.254	-2.494	-1.079
H14	1.974	-0.907	-0.647
H15	1.859	-2.172	0.568

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5263	1.5263	2.5653	2.5653	2.3829	2.3829	1.0906	1.0906	3.4886	2.7349	2.8935	3.4886	2.7349	2.8935
C2	1.5263		2.4522	1.5027	3.2839	1.2099	3.1315	2.1718	2.1369	2.1403	2.1366	2.1365	4.1003	3.0024	3.9011
C3	1.5263	2.4522		3.2839	1.5027	3.1315	1.2099	2.1369	2.1718	4.1003	3.0024	3.9011	2.1403	2.1366	2.1365
C4	2.5653	1.5027	3.2839		4.4061	2.3934	3.4537	2.6588	3.4232	1.0888	1.0940	1.0946	5.0317	4.2652	5.1347
C5	2.5653	3.2839	1.5027	4.4061		3.4537	2.3934	3.4232	2.6588	5.0317	4.2652	5.1347	1.0888	1.0940	1.0946
O6	2.3829	1.2099	3.1315	2.3934	3.4537		3.9874	3.2330	2.5509	2.5518	3.1372	3.0599	4.2735	2.7933	4.0510
O7	2.3829	3.1315	1.2099	3.4537	2.3934	3.9874		2.5509	3.2330	4.2735	2.7933	4.0510	2.5518	3.1372	3.0599
H8	1.0906	2.1718	2.1369	2.6588	3.4232	3.2330	2.5509		1.7978	3.7206	2.6886	2.6279	4.2479	3.7699	3.6496
H9	1.0906	2.1369	2.1718	3.4232	2.6588	2.5509	3.2330	1.7978		4.2479	3.7699	3.6496	3.7206	2.6886	2.6279
H10	3.4886	2.1403	4.1003	1.0888	5.0317	2.5518	4.2735	3.7206	4.2479		1.7950	1.7830	5.5833	4.7094	5.8460
H11	2.7349	2.1366	3.0024	1.0940	4.2652	3.1372	2.7933	2.6886	3.7699	1.7950		1.7578	4.7094	4.3455	5.0648
H12	2.8935	2.1365	3.9011	1.0946	5.1347	3.0599	4.0510	2.6279	3.6496	1.7830	1.7578		5.8460	5.0648	5.7180
H13	3.4886	4.1003	2.1403	5.0317	1.0888	4.2735	2.5518	4.2479	3.7206	5.5833	4.7094	5.8460		1.7950	1.7830
H14	2.7349	3.0024	2.1366	4.2652	1.0940	2.7933	3.1372	3.7699	2.6886	4.7094	4.3455	5.0648	1.7950		1.7578
H15	2.8935	3.9011	2.1365	5.1347	1.0946	4.0510	3.0599	3.6496	2.6279	5.8460	5.0648	5.7180	1.7830	1.7578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.760	C1	C2	O6	120.683
C1	C3	C5	115.760	C1	C3	O7	120.683
C2	C1	C3	106.902	C2	C1	H8	111.088
C2	C1	H9	108.341	C2	C4	H10	110.340
C2	C4	H11	109.734	C2	C4	H12	109.696
C3	C1	H8	108.341	C3	C1	H9	111.088
C3	C5	H13	110.340	C3	C5	H14	109.734
C3	C5	H15	109.696	C4	C2	O6	123.492
C5	C3	O7	123.492	H8	C1	H9	111.016
H10	C4	H11	110.639	H10	C4	H12	109.498
H11	C4	H12	106.868	H13	C5	H14	110.639
H13	C5	H15	109.498	H14	C5	H15	106.868

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B1B95/6-31G**

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	-0.467
2	C	0.432
3	C	0.432
4	C	-0.579
5	C	-0.579
6	O	-0.425
7	O	-0.425
8	H	0.199
9	H	0.199
10	H	0.201
11	H	0.211
12	H	0.193
13	H	0.201
14	H	0.211
15	H	0.193

	x	y	z
x	8.953	-0.229	0.000
y	-0.229	8.964	0.000
z	0.000	0.000	6.761

<r²>	227.254
(<r²>)^1/2	15.075

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)