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	hartrees
Energy at 0K	-345.829103
Energy at 298.15K	-345.837561
HF Energy	-345.829103
Nuclear repulsion energy	297.153851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3036	5.58
2	A	3127	2984	4.12
3	A	3101	2958	1.89
4	A	3059	2919	0.42
5	A	1835	1751	21.94
6	A	1481	1413	9.28
7	A	1476	1408	19.84
8	A	1463	1396	8.23
9	A	1395	1331	6.17
10	A	1285	1226	23.90
11	A	1151	1098	1.77
12	A	1082	1032	0.86
13	A	945	901	0.83
14	A	798	761	0.13
15	A	629	601	1.50
16	A	496	473	6.19
17	A	325	310	0.85
18	A	163	156	0.00
19	A	144	138	1.21
20	A	56	54	8.47
21	B	3182	3036	6.52
22	B	3172	3026	4.49
23	B	3127	2983	0.09
24	B	3059	2919	1.54
25	B	1805	1722	379.75
26	B	1475	1408	0.95
27	B	1469	1401	28.59
28	B	1393	1329	104.24
29	B	1264	1206	132.58
30	B	1201	1146	170.66
31	B	1065	1016	6.05
32	B	999	953	1.28
33	B	901	860	22.06
34	B	817	780	10.23
35	B	557	531	24.99
36	B	506	482	1.27
37	B	412	393	1.88
38	B	163	155	0.20
39	B	48	46	12.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.995
C2	0.000	1.235	0.098
C3	0.000	-1.235	0.098
C4	-1.348	1.759	-0.302
C5	1.348	-1.759	-0.302
O6	1.036	1.723	-0.278
O7	-1.036	-1.723	-0.278
H8	-0.897	-0.030	1.612
H9	0.897	0.030	1.612
H10	-1.244	2.525	-1.066
H11	-1.980	0.942	-0.657
H12	-1.844	2.184	0.575
H13	1.244	-2.525	-1.066
H14	1.980	-0.942	-0.657
H15	1.844	-2.184	0.575

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5262	1.5262	2.5676	2.5676	2.3798	2.3798	1.0890	1.0890	3.4888	2.7449	2.8893	3.4888	2.7449	2.8893
C2	1.5262		2.4692	1.5007	3.3072	1.2057	3.1563	2.1671	2.1325	2.1373	2.1389	2.1284	4.1275	3.0372	3.9137
C3	1.5262	2.4692		3.3072	1.5007	3.1563	1.2057	2.1325	2.1671	4.1275	3.0372	3.9137	2.1373	2.1389	2.1284
C4	2.5676	1.5007	3.3072		4.4322	2.3849	3.4958	2.6581	3.4192	1.0872	1.0922	1.0933	5.0651	4.3005	5.1485
C5	2.5676	3.3072	1.5007	4.4322		3.4958	2.3849	3.4192	2.6581	5.0651	4.3005	5.1485	1.0872	1.0922	1.0933
O6	2.3798	1.2057	3.1563	2.3849	3.4958		4.0212	3.2223	2.5411	2.5426	3.1386	3.0391	4.3252	2.8519	4.0802
O7	2.3798	3.1563	1.2057	3.4958	2.3849	4.0212		2.5411	3.2223	4.3252	2.8519	4.0802	2.5426	3.1386	3.0391
H8	1.0890	2.1671	2.1325	2.6581	3.4192	3.2223	2.5411		1.7949	3.7176	2.6951	2.6223	4.2404	3.7754	3.6371
H9	1.0890	2.1325	2.1671	3.4192	2.6581	2.5411	3.2223	1.7949		4.2404	3.7754	3.6371	3.7176	2.6951	2.6223
H10	3.4888	2.1373	4.1275	1.0872	5.0651	2.5426	4.3252	3.7176	4.2404		1.7931	1.7802	5.6295	4.7517	5.8658
H11	2.7449	2.1389	3.0372	1.0922	4.3005	3.1386	2.8519	2.6951	3.7754	1.7931		1.7551	4.7517	4.3847	5.0902
H12	2.8893	2.1284	3.9137	1.0933	5.1485	3.0391	4.0802	2.6223	3.6371	1.7802	1.7551		5.8658	5.0902	5.7173
H13	3.4888	4.1275	2.1373	5.0651	1.0872	4.3252	2.5426	4.2404	3.7176	5.6295	4.7517	5.8658		1.7931	1.7802
H14	2.7449	3.0372	2.1389	4.3005	1.0922	2.8519	3.1386	3.7754	2.6951	4.7517	4.3847	5.0902	1.7931		1.7551
H15	2.8893	3.9137	2.1284	5.1485	1.0933	4.0802	3.0391	3.6371	2.6223	5.8658	5.0902	5.7173	1.7802	1.7551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.045	C1	C2	O6	120.730
C1	C3	C5	116.045	C1	C3	O7	120.730
C2	C1	C3	107.987	C2	C1	H8	110.818
C2	C1	H9	108.095	C2	C4	H10	110.331
C2	C4	H11	110.164	C2	C4	H12	109.263
C3	C1	H8	108.095	C3	C1	H9	110.818
C3	C5	H13	110.331	C3	C5	H14	110.164
C3	C5	H15	109.263	C4	C2	O6	123.205
C5	C3	O7	123.205	H8	C1	H9	110.996
H10	C4	H11	110.716	H10	C4	H12	109.448
H11	C4	H12	106.844	H13	C5	H14	110.716
H13	C5	H15	109.448	H14	C5	H15	106.844

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: mPW1PW91/TZVP

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	-0.251
2	C	0.162
3	C	0.162
4	C	-0.391
5	C	-0.391
6	O	-0.262
7	O	-0.262
8	H	0.161
9	H	0.161
10	H	0.153
11	H	0.162
12	H	0.141
13	H	0.153
14	H	0.162
15	H	0.141

	x	y	z
x	10.012	-0.184	0.000
y	-0.184	10.077	0.000
z	0.000	0.000	7.621

<r²>	229.773
(<r²>)^1/2	15.158

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)