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	hartrees
Energy at 0K	-345.685664
Energy at 298.15K	-345.694120
HF Energy	-345.685664
Nuclear repulsion energy	296.275829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3069	5.02
2	A	3125	3016	3.15
3	A	3085	2977	2.45
4	A	3046	2939	0.13
5	A	1831	1766	22.93
6	A	1446	1396	8.42
7	A	1441	1390	18.12
8	A	1426	1376	9.01
9	A	1365	1317	8.83
10	A	1265	1221	22.22
11	A	1129	1089	1.30
12	A	1064	1027	1.03
13	A	933	901	0.77
14	A	796	768	0.20
15	A	624	602	2.05
16	A	488	471	5.50
17	A	322	311	0.85
18	A	183	176	0.19
19	A	142	137	0.73
20	A	63	61	6.99
21	B	3180	3069	5.10
22	B	3164	3054	4.82
23	B	3125	3015	0.04
24	B	3045	2939	3.50
25	B	1804	1740	333.04
26	B	1441	1390	1.42
27	B	1432	1382	24.05
28	B	1362	1315	113.58
29	B	1238	1194	166.27
30	B	1185	1144	122.34
31	B	1050	1013	4.81
32	B	981	946	0.59
33	B	894	863	18.21
34	B	817	789	8.61
35	B	546	527	27.71
36	B	501	484	0.98
37	B	411	397	1.23
38	B	183	176	0.71
39	B	42	40	10.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.008
C2	0.000	1.233	0.102
C3	0.000	-1.233	0.102
C4	-1.355	1.756	-0.295
C5	1.355	-1.756	-0.295
O6	1.041	1.711	-0.296
O7	-1.041	-1.711	-0.296
H8	-0.905	-0.033	1.630
H9	0.905	0.033	1.630
H10	-1.257	2.527	-1.069
H11	-1.985	0.923	-0.648
H12	-1.859	2.181	0.589
H13	1.257	-2.527	-1.069
H14	1.985	-0.923	-0.648
H15	1.859	-2.181	0.589

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5309	1.5309	2.5725	2.5725	2.3902	2.3902	1.0984	1.0984	3.5042	2.7453	2.8963	3.5042	2.7453	2.8963
C2	1.5309		2.4668	1.5056	3.3059	1.2127	3.1481	2.1816	2.1434	2.1499	2.1444	2.1429	4.1338	3.0254	3.9183
C3	1.5309	2.4668		3.3059	1.5056	3.1481	1.2127	2.1434	2.1816	4.1338	3.0254	3.9183	2.1499	2.1444	2.1429
C4	2.5725	1.5056	3.3059		4.4361	2.3973	3.4806	2.6658	3.4321	1.0970	1.1021	1.1028	5.0757	4.2966	5.1587
C5	2.5725	3.3059	1.5056	4.4361		3.4806	2.3973	3.4321	2.6658	5.0757	4.2966	5.1587	1.0970	1.1021	1.1028
O6	2.3902	1.2127	3.1481	2.3973	3.4806		4.0055	3.2466	2.5574	2.5583	3.1470	3.0689	4.3127	2.8198	4.0742
O7	2.3902	3.1481	1.2127	3.4806	2.3973	4.0055		2.5574	3.2466	4.3127	2.8198	4.0742	2.5583	3.1470	3.0689
H8	1.0984	2.1816	2.1434	2.6658	3.4321	3.2466	2.5574		1.8118	3.7363	2.6960	2.6260	4.2629	3.7859	3.6517
H9	1.0984	2.1434	2.1816	3.4321	2.6658	2.5574	3.2466	1.8118		4.2629	3.7859	3.6517	3.7363	2.6960	2.6260
H10	3.5042	2.1499	4.1338	1.0970	5.0757	2.5583	4.3127	3.7363	4.2629		1.8108	1.7977	5.6442	4.7529	5.8841
H11	2.7453	2.1444	3.0254	1.1021	4.2966	3.1470	2.8198	2.6960	3.7859	1.8108		1.7690	4.7529	4.3786	5.0936
H12	2.8963	2.1429	3.9183	1.1028	5.1587	3.0689	4.0742	2.6260	3.6517	1.7977	1.7690		5.8841	5.0936	5.7317
H13	3.5042	4.1338	2.1499	5.0757	1.0970	4.3127	2.5583	4.2629	3.7363	5.6442	4.7529	5.8841		1.8108	1.7977
H14	2.7453	3.0254	2.1444	4.2966	1.1021	2.8198	3.1470	3.7859	2.6960	4.7529	4.3786	5.0936	1.8108		1.7690
H15	2.8963	3.9183	2.1429	5.1587	1.1028	4.0742	3.0689	3.6517	2.6260	5.8841	5.0936	5.7317	1.7977	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.810	C1	C2	O6	120.757
C1	C3	C5	115.810	C1	C3	O7	120.757
C2	C1	C3	107.347	C2	C1	H8	111.073
C2	C1	H9	108.085	C2	C4	H10	110.406
C2	C4	H11	109.673	C2	C4	H12	109.508
C3	C1	H8	108.085	C3	C1	H9	111.073
C3	C5	H13	110.406	C3	C5	H14	109.673
C3	C5	H15	109.508	C4	C2	O6	123.383
C5	C3	O7	123.383	H8	C1	H9	111.127
H10	C4	H11	110.858	H10	C4	H12	109.613
H11	C4	H12	106.707	H13	C5	H14	110.858
H13	C5	H15	109.613	H14	C5	H15	106.707

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B3PW91/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	-0.028
2	C	0.012
3	C	0.012
4	C	-0.060
5	C	-0.060
6	O	-0.210
7	O	-0.210
8	H	0.054
9	H	0.054
10	H	0.064
11	H	0.080
12	H	0.072
13	H	0.064
14	H	0.080
15	H	0.072

	x	y	z
x	9.422	-0.498	0.000
y	-0.498	9.502	0.000
z	0.000	0.000	7.148

<r²>	229.468
(<r²>)^1/2	15.148

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)