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	hartrees
Energy at 0K	-343.494222
Energy at 298.15K	-343.502989
HF Energy	-343.494222
Nuclear repulsion energy	297.982591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3065	5.27
2	A	3132	3008	2.06
3	A	3128	3004	0.03
4	A	3065	2944	0.12
5	A	1790	1719	11.39
6	A	1534	1473	26.79
7	A	1525	1465	1.51
8	A	1501	1442	21.24
9	A	1435	1378	7.24
10	A	1289	1238	31.91
11	A	1166	1120	5.64
12	A	1126	1081	4.15
13	A	962	924	0.96
14	A	803	771	0.01
15	A	649	623	1.45
16	A	479	460	5.33
17	A	342	329	1.16
18	A	219	211	0.36
19	A	160	153	0.33
20	A	76	73	6.55
21	B	3208	3081	1.65
22	B	3191	3064	3.65
23	B	3131	3007	0.31
24	B	3065	2944	2.49
25	B	1766	1696	188.40
26	B	1533	1472	8.63
27	B	1520	1460	34.28
28	B	1436	1379	142.66
29	B	1282	1232	73.48
30	B	1192	1145	234.49
31	B	1084	1041	14.88
32	B	1047	1005	0.82
33	B	909	873	31.02
34	B	802	770	9.39
35	B	549	527	21.95
36	B	514	494	6.47
37	B	430	413	0.83
38	B	219	210	1.65
39	B	64	61	12.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.055
C2	0.000	1.209	0.114
C3	0.000	-1.209	0.114
C4	-1.388	1.603	-0.320
C5	1.388	-1.603	-0.320
O6	1.045	1.713	-0.296
O7	-1.045	-1.713	-0.296
H8	-0.907	-0.012	1.663
H9	0.907	0.012	1.663
H10	-1.346	2.300	-1.160
H11	-1.942	0.695	-0.592
H12	-1.916	2.074	0.520
H13	1.346	-2.300	-1.160
H14	1.942	-0.695	-0.592
H15	1.916	-2.074	0.520

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5318	1.5318	2.5275	2.5275	2.4189	2.4189	1.0922	1.0922	3.4651	2.6391	2.8740	3.4651	2.6391	2.8740
C2	1.5318		2.4180	1.5070	3.1663	1.2305	3.1304	2.1708	2.1575	2.1506	2.1291	2.1412	3.9684	2.8096	3.8230
C3	1.5318	2.4180		3.1663	1.5070	3.1304	1.2305	2.1575	2.1708	3.9684	2.8096	3.8230	2.1506	2.1291	2.1412
C4	2.5275	1.5070	3.1663		4.2416	2.4355	3.3346	2.6026	3.4255	1.0919	1.0981	1.0981	4.8392	4.0552	5.0148
C5	2.5275	3.1663	1.5070	4.2416		3.3346	2.4355	3.4255	2.6026	4.8392	4.0552	5.0148	1.0919	1.0981	1.0981
O6	2.4189	1.2305	3.1304	2.4355	3.3346		4.0135	3.2593	2.5983	2.6090	3.1692	3.0924	4.1163	2.5869	3.9710
O7	2.4189	3.1304	1.2305	3.3346	2.4355	4.0135		2.5983	3.2593	4.1163	2.5869	3.9710	2.6090	3.1692	3.0924
H8	1.0922	2.1708	2.1575	2.6026	3.4255	3.2593	2.5983		1.8143	3.6751	2.5797	2.5839	4.2756	3.6969	3.6784
H9	1.0922	2.1575	2.1708	3.4255	2.6026	2.5983	3.2593	1.8143		4.2756	3.6969	3.6784	3.6751	2.5797	2.5839
H10	3.4651	2.1506	3.9684	1.0919	4.8392	2.6090	4.1163	3.6751	4.2756		1.8038	1.7882	5.3298	4.4835	5.7093
H11	2.6391	2.1291	2.8096	1.0981	4.0552	3.1692	2.5869	2.5797	3.6969	1.8038		1.7716	4.4835	4.1247	4.8772
H12	2.8740	2.1412	3.8230	1.0981	5.0148	3.0924	3.9710	2.5839	3.6784	1.7882	1.7716		5.7093	4.8772	5.6475
H13	3.4651	3.9684	2.1506	4.8392	1.0919	4.1163	2.6090	4.2756	3.6751	5.3298	4.4835	5.7093		1.8038	1.7882
H14	2.6391	2.8096	2.1291	4.0552	1.0981	2.5869	3.1692	3.6969	2.5797	4.4835	4.1247	4.8772	1.8038		1.7716
H15	2.8740	3.8230	2.1412	5.0148	1.0981	3.9710	3.0924	3.6784	2.5839	5.7093	4.8772	5.6475	1.7882	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.555	C1	C2	O6	121.875
C1	C3	C5	112.555	C1	C3	O7	121.875
C2	C1	C3	104.232	C2	C1	H8	110.518
C2	C1	H9	109.477	C2	C4	H10	110.679
C2	C4	H11	108.615	C2	C4	H12	109.555
C3	C1	H8	109.477	C3	C1	H9	110.518
C3	C5	H13	110.679	C3	C5	H14	108.615
C3	C5	H15	109.555	C4	C2	O6	125.367
C5	C3	O7	125.367	H8	C1	H9	112.318
H10	C4	H11	110.910	H10	C4	H12	109.477
H11	C4	H12	107.540	H13	C5	H14	110.910
H13	C5	H15	109.477	H14	C5	H15	107.540

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: PBE1PBE/3-21G

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	-0.619
2	C	0.437
3	C	0.437
4	C	-0.713
5	C	-0.713
6	O	-0.444
7	O	-0.444
8	H	0.263
9	H	0.263
10	H	0.254
11	H	0.263
12	H	0.250
13	H	0.254
14	H	0.263
15	H	0.250

	x	y	z
x	8.411	-0.210	0.000
y	-0.210	8.197	0.000
z	0.000	0.000	6.279

<r²>	222.139
(<r²>)^1/2	14.904

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: PBE1PBE/3-21G

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)