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	hartrees
Energy at 0K	-345.690140
Energy at 298.15K	-345.698570
HF Energy	-345.690140
Nuclear repulsion energy	296.912915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3052	6.02
2	A	3118	2998	3.75
3	A	3085	2966	2.28
4	A	3045	2928	0.17
5	A	1839	1768	20.25
6	A	1467	1411	10.35
7	A	1464	1408	10.59
8	A	1450	1394	7.46
9	A	1376	1323	7.16
10	A	1266	1218	24.82
11	A	1134	1090	1.39
12	A	1072	1030	0.92
13	A	932	896	0.82
14	A	791	760	0.20
15	A	623	599	1.33
16	A	486	467	5.97
17	A	318	306	0.81
18	A	181	174	0.10
19	A	141	135	0.74
20	A	63	61	6.90
21	B	3174	3052	6.39
22	B	3162	3040	5.33
23	B	3118	2997	0.18
24	B	3045	2928	2.54
25	B	1811	1741	310.66
26	B	1464	1408	1.02
27	B	1458	1401	22.30
28	B	1374	1321	96.71
29	B	1237	1189	131.03
30	B	1184	1138	161.72
31	B	1055	1015	5.60
32	B	988	950	0.96
33	B	891	857	21.88
34	B	808	777	10.06
35	B	542	522	25.62
36	B	500	481	1.45
37	B	406	390	1.49
38	B	181	174	0.43
39	B	44	42	10.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.012
C2	0.000	1.231	0.101
C3	0.000	-1.231	0.101
C4	-1.360	1.744	-0.296
C5	1.360	-1.744	-0.296
O6	1.035	1.709	-0.295
O7	-1.035	-1.709	-0.295
H8	-0.900	-0.032	1.629
H9	0.900	0.032	1.629
H10	-1.270	2.504	-1.073
H11	-1.983	0.910	-0.639
H12	-1.861	2.172	0.580
H13	1.270	-2.504	-1.073
H14	1.983	-0.910	-0.639
H15	1.861	-2.172	0.580

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5319	1.5319	2.5701	2.5701	2.3880	2.3880	1.0920	1.0920	3.4973	2.7360	2.8929	3.4973	2.7360	2.8929
C2	1.5319		2.4623	1.5072	3.2956	1.2071	3.1425	2.1777	2.1415	2.1471	2.1405	2.1399	4.1161	3.0106	3.9085
C3	1.5319	2.4623		3.2956	1.5072	3.1425	1.2071	2.1415	2.1777	4.1161	3.0106	3.9085	2.1471	2.1405	2.1399
C4	2.5701	1.5072	3.2956		4.4241	2.3960	3.4690	2.6597	3.4281	1.0905	1.0957	1.0963	5.0566	4.2826	5.1464
C5	2.5701	3.2956	1.5072	4.4241		3.4690	2.3960	3.4281	2.6597	5.0566	4.2826	5.1464	1.0905	1.0957	1.0963
O6	2.3880	1.2071	3.1425	2.3960	3.4690		3.9971	3.2374	2.5564	2.5593	3.1412	3.0609	4.2913	2.8068	4.0638
O7	2.3880	3.1425	1.2071	3.4690	2.3960	3.9971		2.5564	3.2374	4.2913	2.8068	4.0638	2.5593	3.1412	3.0609
H8	1.0920	2.1777	2.1415	2.6597	3.4281	3.2374	2.5564		1.8017	3.7242	2.6839	2.6232	4.2573	3.7721	3.6480
H9	1.0920	2.1415	2.1777	3.4281	2.6597	2.5564	3.2374	1.8017		4.2573	3.7721	3.6480	3.7242	2.6839	2.6232
H10	3.4973	2.1471	4.1161	1.0905	5.0566	2.5593	4.2913	3.7242	4.2573		1.7996	1.7869	5.6153	4.7355	5.8654
H11	2.7360	2.1405	3.0106	1.0957	4.2826	3.1412	2.8068	2.6839	3.7721	1.7996		1.7588	4.7355	4.3636	5.0757
H12	2.8929	2.1399	3.9085	1.0963	5.1464	3.0609	4.0638	2.6232	3.6480	1.7869	1.7588		5.8654	5.0757	5.7209
H13	3.4973	4.1161	2.1471	5.0566	1.0905	4.2913	2.5593	4.2573	3.7242	5.6153	4.7355	5.8654		1.7996	1.7869
H14	2.7360	3.0106	2.1405	4.2826	1.0957	2.8068	3.1412	3.7721	2.6839	4.7355	4.3636	5.0757	1.7996		1.7588
H15	2.8929	3.9085	2.1399	5.1464	1.0963	4.0638	3.0609	3.6480	2.6232	5.8654	5.0757	5.7209	1.7869	1.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.488	C1	C2	O6	120.890
C1	C3	C5	115.488	C1	C3	O7	120.890
C2	C1	C3	106.966	C2	C1	H8	111.078
C2	C1	H9	108.239	C2	C4	H10	110.465
C2	C4	H11	109.629	C2	C4	H12	109.546
C3	C1	H8	108.239	C3	C1	H9	111.078
C3	C5	H13	110.465	C3	C5	H14	109.629
C3	C5	H15	109.546	C4	C2	O6	123.574
C5	C3	O7	123.574	H8	C1	H9	111.171
H10	C4	H11	110.814	H10	C4	H12	109.597
H11	C4	H12	106.711	H13	C5	H14	110.814
H13	C5	H15	109.597	H14	C5	H15	106.711

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.431
2	C	0.386
3	C	0.386
4	C	-0.545
5	C	-0.545
6	O	-0.310
7	O	-0.310
8	H	0.159
9	H	0.159
10	H	0.169
11	H	0.188
12	H	0.168
13	H	0.169
14	H	0.188
15	H	0.168

	x	y	z
x	9.325	-0.411	0.000
y	-0.411	9.622	0.000
z	0.000	0.000	7.192

<r²>	228.279
(<r²>)^1/2	15.109

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)