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	hartrees
Energy at 0K	-345.211522
Energy at 298.15K	-345.219999
HF Energy	-344.968981
Nuclear repulsion energy	293.387930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3191	7.75
2	A	3135	3135	6.58
3	A	3102	3102	3.01
4	A	3065	3065	0.30
5	A	1695	1695	8.21
6	A	1536	1536	10.10
7	A	1535	1535	15.05
8	A	1521	1521	14.10
9	A	1457	1457	4.49
10	A	1309	1309	30.23
11	A	1180	1180	1.93
12	A	1119	1119	1.07
13	A	988	988	0.96
14	A	800	800	0.05
15	A	635	635	1.43
16	A	484	484	7.08
17	A	331	331	0.84
18	A	172	172	0.09
19	A	147	147	1.17
20	A	56	56	8.93
21	B	3191	3191	8.30
22	B	3173	3173	5.89
23	B	3134	3134	1.43
24	B	3064	3064	3.55
25	B	1672	1672	171.87
26	B	1535	1535	2.60
27	B	1529	1529	43.63
28	B	1458	1458	81.68
29	B	1309	1309	50.30
30	B	1237	1237	224.37
31	B	1089	1089	13.43
32	B	1053	1053	0.95
33	B	931	931	17.08
34	B	815	815	7.25
35	B	544	544	26.86
36	B	503	503	1.66
37	B	417	417	1.20
38	B	170	170	0.58
39	B	34	34	12.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.010
C2	0.000	1.244	0.111
C3	0.000	-1.244	0.111
C4	-1.351	1.763	-0.318
C5	1.351	-1.763	-0.318
O6	1.077	1.747	-0.272
O7	-1.077	-1.747	-0.272
H8	-0.897	-0.022	1.633
H9	0.897	0.022	1.633
H10	-1.229	2.527	-1.087
H11	-1.967	0.939	-0.695
H12	-1.877	2.195	0.542
H13	1.229	-2.527	-1.087
H14	1.967	-0.939	-0.695
H15	1.877	-2.195	0.542

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5342	1.5342	2.5878	2.5878	2.4200	2.4200	1.0928	1.0928	3.5066	2.7668	2.9263	3.5066	2.7668	2.9263
C2	1.5342		2.4874	1.5096	3.3243	1.2491	3.2021	2.1729	2.1479	2.1439	2.1474	2.1484	4.1437	3.0465	3.9417
C3	1.5342	2.4874		3.3243	1.5096	3.2021	1.2491	2.1479	2.1729	4.1437	3.0465	3.9417	2.1439	2.1474	2.1484
C4	2.5878	1.5096	3.3243		4.4423	2.4279	3.5218	2.6829	3.4486	1.0910	1.0961	1.0970	5.0655	4.2951	5.1799
C5	2.5878	3.3243	1.5096	4.4423		3.5218	2.4279	3.4486	2.6829	5.0655	4.2951	5.1799	1.0910	1.0961	1.0970
O6	2.4200	1.2491	3.2021	2.4279	3.5218		4.1051	3.2644	2.5768	2.5673	3.1772	3.0967	4.3546	2.8612	4.1049
O7	2.4200	3.2021	1.2491	3.5218	2.4279	4.1051		2.5768	3.2644	4.3546	2.8612	4.1049	2.5673	3.1772	3.0967
H8	1.0928	2.1729	2.1479	2.6829	3.4486	3.2644	2.5768		1.7954	3.7426	2.7359	2.6583	4.2663	3.8031	3.6899
H9	1.0928	2.1479	2.1729	3.4486	2.6829	2.5768	3.2644	1.7954		4.2663	3.8031	3.6899	3.7426	2.7359	2.6583
H10	3.5066	2.1439	4.1437	1.0910	5.0655	2.5673	4.3546	3.7426	4.2663		1.7948	1.7842	5.6213	4.7311	5.8832
H11	2.7668	2.1474	3.0465	1.0961	4.2951	3.1772	2.8612	2.7359	3.8031	1.7948		1.7656	4.7311	4.3584	5.1117
H12	2.9263	2.1484	3.9417	1.0970	5.1799	3.0967	4.1049	2.6583	3.6899	1.7842	1.7656		5.8832	5.1117	5.7774
H13	3.5066	4.1437	2.1439	5.0655	1.0910	4.3546	2.5673	4.2663	3.7426	5.6213	4.7311	5.8832		1.7948	1.7842
H14	2.7668	3.0465	2.1474	4.2951	1.0961	2.8612	3.1772	3.8031	2.7359	4.7311	4.3584	5.1117	1.7948		1.7656
H15	2.9263	3.9417	2.1484	5.1799	1.0970	4.1049	3.0967	3.6899	2.6583	5.8832	5.1117	5.7774	1.7842	1.7656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.462	C1	C2	O6	120.451
C1	C3	C5	116.462	C1	C3	O7	120.451
C2	C1	C3	108.325	C2	C1	H8	110.486
C2	C1	H9	108.528	C2	C4	H10	110.014
C2	C4	H11	109.983	C2	C4	H12	110.010
C3	C1	H8	108.528	C3	C1	H9	110.486
C3	C5	H13	110.014	C3	C5	H14	109.983
C3	C5	H15	110.010	C4	C2	O6	123.027
C5	C3	O7	123.027	H8	C1	H9	110.465
H10	C4	H11	110.294	H10	C4	H12	109.265
H11	C4	H12	107.230	H13	C5	H14	110.294
H13	C5	H15	109.265	H14	C5	H15	107.230

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B2PLYP/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	-0.392
2	C	0.367
3	C	0.367
4	C	-0.485
5	C	-0.485
6	O	-0.407
7	O	-0.407
8	H	0.180
9	H	0.180
10	H	0.179
11	H	0.190
12	H	0.172
13	H	0.179
14	H	0.190
15	H	0.172

	x	y	z
x	9.005	0.100	0.000
y	0.100	8.675	0.000
z	0.000	0.000	6.529

<r²>	234.224
(<r²>)^1/2	15.304

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)