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	hartrees
Energy at 0K	-345.813638
Energy at 298.15K	-345.822113
HF Energy	-345.813638
Nuclear repulsion energy	295.523320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3062	6.78
2	A	3099	3006	5.20
3	A	3071	2979	3.14
4	A	3031	2941	0.23
5	A	1814	1760	23.01
6	A	1450	1406	6.18
7	A	1443	1400	17.23
8	A	1430	1387	6.86
9	A	1368	1327	6.49
10	A	1263	1225	23.66
11	A	1131	1097	1.32
12	A	1068	1036	0.83
13	A	934	906	1.41
14	A	789	766	0.24
15	A	625	606	1.87
16	A	487	472	5.76
17	A	323	313	0.79
18	A	187	181	0.18
19	A	144	140	0.77
20	A	63	62	6.72
21	B	3157	3062	7.19
22	B	3144	3050	6.78
23	B	3099	3006	0.33
24	B	3031	2940	3.99
25	B	1788	1734	317.14
26	B	1443	1400	0.99
27	B	1435	1392	22.71
28	B	1367	1326	91.92
29	B	1241	1204	117.22
30	B	1184	1148	161.15
31	B	1055	1023	6.16
32	B	987	958	0.44
33	B	893	866	23.04
34	B	805	781	10.02
35	B	545	529	27.44
36	B	501	486	1.02
37	B	414	402	1.17
38	B	187	181	0.61
39	B	43	41	10.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.012
C2	0.000	1.238	0.102
C3	0.000	-1.238	0.102
C4	-1.360	1.766	-0.291
C5	1.360	-1.766	-0.291
O6	1.043	1.711	-0.302
O7	-1.043	-1.711	-0.302
H8	-0.906	-0.033	1.633
H9	0.906	0.033	1.633
H10	-1.260	2.540	-1.063
H11	-1.991	0.935	-0.648
H12	-1.863	2.189	0.596
H13	1.260	-2.540	-1.063
H14	1.991	-0.935	-0.648
H15	1.863	-2.189	0.596

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5364	1.5364	2.5822	2.5822	2.3961	2.3961	1.0987	1.0987	3.5140	2.7555	2.9044	3.5140	2.7555	2.9044
C2	1.5364		2.4760	1.5110	3.3211	1.2141	3.1537	2.1862	2.1485	2.1546	2.1489	2.1490	4.1499	3.0411	3.9317
C3	1.5364	2.4760		3.3211	1.5110	3.1537	1.2141	2.1485	2.1862	4.1499	3.0411	3.9317	2.1546	2.1489	2.1490
C4	2.5822	1.5110	3.3211		4.4583	2.4031	3.4915	2.6733	3.4410	1.0977	1.1028	1.1037	5.0998	4.3188	5.1786
C5	2.5822	3.3211	1.5110	4.4583		3.4915	2.4031	3.4410	2.6733	5.0998	4.3188	5.1786	1.0977	1.1028	1.1037
O6	2.3961	1.2141	3.1537	2.4031	3.4915		4.0068	3.2531	2.5650	2.5632	3.1501	3.0783	4.3241	2.8317	4.0851
O7	2.3961	3.1537	1.2141	3.4915	2.4031	4.0068		2.5650	3.2531	4.3241	2.8317	4.0851	2.5632	3.1501	3.0783
H8	1.0987	2.1862	2.1485	2.6733	3.4410	3.2531	2.5650		1.8127	3.7440	2.7049	2.6325	4.2718	3.7955	3.6592
H9	1.0987	2.1485	2.1862	3.4410	2.6733	2.5650	3.2531	1.8127		4.2718	3.7955	3.6592	3.7440	2.7049	2.6325
H10	3.5140	2.1546	4.1499	1.0977	5.0998	2.5632	4.3241	3.7440	4.2718		1.8120	1.7994	5.6715	4.7771	5.9053
H11	2.7555	2.1489	3.0411	1.1028	4.3188	3.1501	2.8317	2.7049	3.7955	1.8120		1.7706	4.7771	4.3991	5.1144
H12	2.9044	2.1490	3.9317	1.1037	5.1786	3.0783	4.0851	2.6325	3.6592	1.7994	1.7706		5.9053	5.1144	5.7488
H13	3.5140	4.1499	2.1546	5.0998	1.0977	4.3241	2.5632	4.2718	3.7440	5.6715	4.7771	5.9053		1.8120	1.7994
H14	2.7555	3.0411	2.1489	4.3188	1.1028	2.8317	3.1501	3.7955	2.7049	4.7771	4.3991	5.1144	1.8120		1.7706
H15	2.9044	3.9317	2.1490	5.1786	1.1037	4.0851	3.0783	3.6592	2.6325	5.9053	5.1144	5.7488	1.7994	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.842	C1	C2	O6	120.736
C1	C3	C5	115.842	C1	C3	O7	120.736
C2	C1	C3	107.373	C2	C1	H8	111.035
C2	C1	H9	108.091	C2	C4	H10	110.361
C2	C4	H11	109.606	C2	C4	H12	109.561
C3	C1	H8	108.091	C3	C1	H9	111.035
C3	C5	H13	110.361	C3	C5	H14	109.606
C3	C5	H15	109.561	C4	C2	O6	123.363
C5	C3	O7	123.363	H8	C1	H9	111.162
H10	C4	H11	110.862	H10	C4	H12	109.650
H11	C4	H12	106.727	H13	C5	H14	110.862
H13	C5	H15	109.650	H14	C5	H15	106.727

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B3LYP/cc-pVDZ

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	0.041
2	C	0.001
3	C	0.001
4	C	0.007
5	C	0.007
6	O	-0.198
7	O	-0.198
8	H	0.024
9	H	0.024
10	H	0.039
11	H	0.057
12	H	0.049
13	H	0.039
14	H	0.057
15	H	0.049

	x	y	z
x	9.475	-0.538	0.000
y	-0.538	9.547	0.000
z	0.000	0.000	7.201

<r²>	230.900
(<r²>)^1/2	15.195

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)