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	hartrees
Energy at 0K	-343.845435
Energy at 298.15K	-343.854203
HF Energy	-343.845435
Nuclear repulsion energy	297.605952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3289	2988	10.26
2	A	3239	2943	15.76
3	A	3223	2929	5.00
4	A	3176	2886	1.42
5	A	1992	1810	35.77
6	A	1608	1461	9.39
7	A	1596	1451	16.98
8	A	1585	1440	4.28
9	A	1528	1388	4.15
10	A	1381	1255	26.49
11	A	1248	1134	1.31
12	A	1187	1078	0.44
13	A	1022	929	1.41
14	A	846	769	0.08
15	A	677	615	0.52
16	A	531	482	12.38
17	A	340	309	0.72
18	A	167	152	0.95
19	A	155	140	1.04
20	A	45	41	10.18
21	B	3289	2988	14.06
22	B	3283	2983	11.88
23	B	3239	2943	2.70
24	B	3176	2886	6.82
25	B	1968	1788	469.59
26	B	1596	1450	1.43
27	B	1588	1442	26.89
28	B	1528	1388	62.72
29	B	1419	1290	86.52
30	B	1299	1180	141.10
31	B	1159	1053	6.05
32	B	1095	994	0.99
33	B	984	894	9.11
34	B	857	779	2.00
35	B	596	541	27.94
36	B	545	495	10.37
37	B	435	396	2.54
38	B	161	146	0.01
39	B	53	49	14.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.979
C2	0.000	1.242	0.091
C3	0.000	-1.242	0.091
C4	-1.345	1.808	-0.283
C5	1.345	-1.808	-0.283
O6	1.023	1.711	-0.287
O7	-1.023	-1.711	-0.287
H8	-0.887	-0.030	1.596
H9	0.887	0.030	1.596
H10	-1.226	2.589	-1.019
H11	-1.988	1.022	-0.664
H12	-1.820	2.215	0.605
H13	1.226	-2.589	-1.019
H14	1.988	-1.022	-0.664
H15	1.820	-2.215	0.605

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5276	1.5276	2.5830	2.5830	2.3620	2.3620	1.0812	1.0812	3.4928	2.7747	2.8908	3.4928	2.7747	2.8908
C2	1.5276		2.4849	1.5064	3.3545	1.1868	3.1486	2.1620	2.1269	2.1325	2.1379	2.1262	4.1730	3.1065	3.9405
C3	1.5276	2.4849		3.3545	1.5064	3.1486	1.1868	2.1269	2.1620	4.1730	3.1065	3.9405	2.1325	2.1379	2.1262
C4	2.5830	1.5064	3.3545		4.5066	2.3698	3.5338	2.6685	3.4172	1.0800	1.0840	1.0859	5.1460	4.3890	5.1947
C5	2.5830	3.3545	1.5064	4.5066		3.5338	2.3698	3.4172	2.6685	5.1460	4.3890	5.1947	1.0800	1.0840	1.0859
O6	2.3620	1.1868	3.1486	2.3698	3.5338		3.9872	3.1984	2.5282	2.5220	3.1113	3.0211	4.3669	2.9235	4.1043
O7	2.3620	3.1486	1.1868	3.5338	2.3698	3.9872		2.5282	3.1984	4.3669	2.9235	4.1043	2.5220	3.1113	3.0211
H8	1.0812	2.1620	2.1269	2.6685	3.4172	3.1984	2.5282		1.7759	3.7171	2.7258	2.6255	4.2253	3.7898	3.6171
H9	1.0812	2.1269	2.1620	3.4172	2.6685	2.5282	3.1984	1.7759		4.2253	3.7898	3.6171	3.7171	2.7258	2.6255
H10	3.4928	2.1325	4.1730	1.0800	5.1460	2.5220	4.3669	3.7171	4.2253		1.7781	1.7692	5.7287	4.8470	5.9149
H11	2.7747	2.1379	3.1065	1.0840	4.3890	3.1113	2.9235	2.7258	3.7898	1.7781		1.7495	4.8470	4.4707	5.1561
H12	2.8908	2.1262	3.9405	1.0859	5.1947	3.0211	4.1043	2.6255	3.6171	1.7692	1.7495		5.9149	5.1561	5.7328
H13	3.4928	4.1730	2.1325	5.1460	1.0800	4.3669	2.5220	4.2253	3.7171	5.7287	4.8470	5.9149		1.7781	1.7692
H14	2.7747	3.1065	2.1379	4.3890	1.0840	2.9235	3.1113	3.7898	2.7258	4.8470	4.4707	5.1561	1.7781		1.7495
H15	2.8908	3.9405	2.1262	5.1947	1.0859	4.1043	3.0211	3.6171	2.6255	5.9149	5.1561	5.7328	1.7692	1.7495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.720	C1	C2	O6	120.442
C1	C3	C5	116.720	C1	C3	O7	120.442
C2	C1	C3	108.847	C2	C1	H8	110.780
C2	C1	H9	108.007	C2	C4	H10	109.978
C2	C4	H11	110.172	C2	C4	H12	109.131
C3	C1	H8	108.007	C3	C1	H9	110.780
C3	C5	H13	109.978	C3	C5	H14	110.172
C3	C5	H15	109.131	C4	C2	O6	122.832
C5	C3	O7	122.832	H8	C1	H9	110.417
H10	C4	H11	110.506	H10	C4	H12	109.539
H11	C4	H12	107.466	H13	C5	H14	110.506
H13	C5	H15	109.539	H14	C5	H15	107.466

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: HF/TZVP

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	-0.121
2	C	0.267
3	C	0.267
4	C	-0.326
5	C	-0.326
6	O	-0.366
7	O	-0.366
8	H	0.123
9	H	0.123
10	H	0.125
11	H	0.131
12	H	0.107
13	H	0.125
14	H	0.131
15	H	0.107

	x	y	z
x	9.235	0.024	0.000
y	0.024	8.862	0.000
z	0.000	0.000	7.177

<r²>	231.834
(<r²>)^1/2	15.226

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)