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	hartrees
Energy at 0K	-343.420330
Energy at 298.15K	-343.429016
HF Energy	-343.180254
Nuclear repulsion energy	296.165644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3188	7.72
2	A	3135	3135	4.30
3	A	3129	3129	0.75
4	A	3076	3076	0.08
5	A	1721	1721	7.32
6	A	1560	1560	20.39
7	A	1553	1553	1.70
8	A	1528	1528	16.70
9	A	1455	1455	5.61
10	A	1286	1286	29.57
11	A	1169	1169	5.49
12	A	1135	1135	3.07
13	A	957	957	3.07
14	A	787	787	0.05
15	A	640	640	1.25
16	A	474	474	5.63
17	A	339	339	0.85
18	A	217	217	0.26
19	A	155	155	0.36
20	A	75	75	6.06
21	B	3203	3203	3.35
22	B	3187	3187	5.57
23	B	3135	3135	0.13
24	B	3075	3075	3.30
25	B	1700	1700	128.15
26	B	1560	1560	5.65
27	B	1547	1547	40.19
28	B	1456	1456	105.00
29	B	1296	1296	50.94
30	B	1188	1188	201.96
31	B	1085	1085	22.12
32	B	1063	1063	1.06
33	B	899	899	39.47
34	B	775	775	10.63
35	B	543	543	19.63
36	B	509	509	6.14
37	B	426	426	0.52
38	B	216	216	1.17
39	B	48	48	11.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.060
C2	0.000	1.219	0.118
C3	0.000	-1.219	0.118
C4	-1.393	1.624	-0.327
C5	1.393	-1.624	-0.327
O6	1.053	1.727	-0.291
O7	-1.053	-1.727	-0.291
H8	-0.904	-0.012	1.669
H9	0.904	0.012	1.669
H10	-1.335	2.328	-1.157
H11	-1.943	0.723	-0.617
H12	-1.926	2.087	0.510
H13	1.335	-2.328	-1.157
H14	1.943	-0.723	-0.617
H15	1.926	-2.087	0.510

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5400	1.5400	2.5493	2.5493	2.4328	2.4328	1.0900	1.0900	3.4803	2.6666	2.8931	3.4803	2.6666	2.8931
C2	1.5400		2.4372	1.5173	3.1965	1.2394	3.1553	2.1765	2.1625	2.1534	2.1360	2.1495	3.9978	2.8437	3.8464
C3	1.5400	2.4372		3.1965	1.5173	3.1553	1.2394	2.1625	2.1765	3.9978	2.8437	3.8464	2.1534	2.1360	2.1495
C4	2.5493	1.5173	3.1965		4.2790	2.4488	3.3687	2.6263	3.4428	1.0899	1.0951	1.0954	4.8729	4.0894	5.0491
C5	2.5493	3.1965	1.5173	4.2790		3.3687	2.4488	3.4428	2.6263	4.8729	4.0894	5.0491	1.0899	1.0951	1.0954
O6	2.4328	1.2394	3.1553	2.4488	3.3687		4.0466	3.2709	2.6085	2.6103	3.1774	3.1068	4.1559	2.6273	3.9948
O7	2.4328	3.1553	1.2394	3.3687	2.4488	4.0466		2.6085	3.2709	4.1559	2.6273	3.9948	2.6103	3.1774	3.1068
H8	1.0900	2.1765	2.1625	2.6263	3.4428	3.2709	2.6085		1.8079	3.6939	2.6165	2.6070	4.2843	3.7197	3.6957
H9	1.0900	2.1625	2.1765	3.4428	2.6263	2.6085	3.2709	1.8079		4.2843	3.7197	3.6957	3.6939	2.6165	2.6070
H10	3.4803	2.1534	3.9978	1.0899	4.8729	2.6103	4.1559	3.6939	4.2843		1.7990	1.7854	5.3663	4.5104	5.7366
H11	2.6666	2.1360	2.8437	1.0951	4.0894	3.1774	2.6273	2.6165	3.7197	1.7990		1.7702	4.5104	4.1470	4.9138
H12	2.8931	2.1495	3.8464	1.0954	5.0491	3.1068	3.9948	2.6070	3.6957	1.7854	1.7702		5.7366	4.9138	5.6811
H13	3.4803	3.9978	2.1534	4.8729	1.0899	4.1559	2.6103	4.2843	3.6939	5.3663	4.5104	5.7366		1.7990	1.7854
H14	2.6666	2.8437	2.1360	4.0894	1.0951	2.6273	3.1774	3.7197	2.6165	4.5104	4.1470	4.9138	1.7990		1.7702
H15	2.8931	3.8464	2.1495	5.0491	1.0954	3.9948	3.1068	3.6957	2.6070	5.7366	4.9138	5.6811	1.7854	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.987	C1	C2	O6	121.784
C1	C3	C5	112.987	C1	C3	O7	121.784
C2	C1	C3	104.607	C2	C1	H8	110.527
C2	C1	H9	109.429	C2	C4	H10	110.290
C2	C4	H11	108.623	C2	C4	H12	109.657
C3	C1	H8	109.429	C3	C1	H9	110.527
C3	C5	H13	110.290	C3	C5	H14	108.623
C3	C5	H15	109.657	C4	C2	O6	125.025
C5	C3	O7	125.025	H8	C1	H9	112.065
H10	C4	H11	110.833	H10	C4	H12	109.568
H11	C4	H12	107.824	H13	C5	H14	110.833
H13	C5	H15	109.568	H14	C5	H15	107.824

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B2PLYP/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	-0.560
2	C	0.434
3	C	0.434
4	C	-0.635
5	C	-0.635
6	O	-0.430
7	O	-0.430
8	H	0.232
9	H	0.232
10	H	0.224
11	H	0.234
12	H	0.221
13	H	0.224
14	H	0.234
15	H	0.221

	x	y	z
x	8.342	-0.133	0.000
y	-0.133	8.052	0.000
z	0.000	0.000	6.246

<r²>	225.367
(<r²>)^1/2	15.012

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: B2PLYP/3-21G

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)