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	hartrees
Energy at 0K	-345.744432
Energy at 298.15K	-345.752855
HF Energy	-345.744432
Nuclear repulsion energy	296.585558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3045	9.28
2	A	3108	2992	7.79
3	A	3082	2967	3.61
4	A	3043	2930	0.32
5	A	1828	1759	23.07
6	A	1485	1430	4.59
7	A	1482	1426	23.66
8	A	1468	1413	10.56
9	A	1395	1343	7.29
10	A	1281	1233	24.35
11	A	1150	1107	2.37
12	A	1081	1041	0.95
13	A	941	906	1.14
14	A	794	764	0.16
15	A	626	603	2.02
16	A	490	472	5.78
17	A	320	308	0.80
18	A	168	162	0.06
19	A	142	137	0.98
20	A	62	60	7.55
21	B	3163	3045	11.05
22	B	3152	3034	7.95
23	B	3108	2992	1.03
24	B	3043	2929	4.20
25	B	1799	1732	349.17
26	B	1481	1426	1.07
27	B	1477	1422	33.03
28	B	1394	1342	109.66
29	B	1257	1210	135.56
30	B	1192	1147	172.50
31	B	1062	1022	8.64
32	B	999	962	0.97
33	B	896	863	24.64
34	B	810	780	10.53
35	B	549	529	27.10
36	B	502	483	0.99
37	B	409	393	1.31
38	B	169	163	0.43
39	B	46	44	10.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.001
C2	0.000	1.236	0.099
C3	0.000	-1.236	0.099
C4	-1.355	1.762	-0.292
C5	1.355	-1.762	-0.292
O6	1.036	1.715	-0.294
O7	-1.036	-1.715	-0.294
H8	-0.897	-0.033	1.622
H9	0.897	0.033	1.622
H10	-1.258	2.525	-1.063
H11	-1.993	0.944	-0.640
H12	-1.850	2.195	0.585
H13	1.258	-2.525	-1.063
H14	1.993	-0.944	-0.640
H15	1.850	-2.195	0.585

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5307	1.5307	2.5717	2.5717	2.3862	2.3862	1.0916	1.0916	3.4961	2.7494	2.9006	3.4961	2.7494	2.9006
C2	1.5307		2.4725	1.5053	3.3135	1.2074	3.1528	2.1766	2.1384	2.1436	2.1459	2.1397	4.1332	3.0452	3.9284
C3	1.5307	2.4725		3.3135	1.5053	3.1528	1.2074	2.1384	2.1766	4.1332	3.0452	3.9284	2.1436	2.1459	2.1397
C4	2.5717	1.5053	3.3135		4.4462	2.3924	3.4921	2.6635	3.4242	1.0896	1.0944	1.0957	5.0804	4.3197	5.1674
C5	2.5717	3.3135	1.5053	4.4462		3.4921	2.3924	3.4242	2.6635	5.0804	4.3197	5.1674	1.0896	1.0944	1.0957
O6	2.3862	1.2074	3.1528	2.3924	3.4921		4.0084	3.2353	2.5531	2.5524	3.1457	3.0552	4.3158	2.8475	4.0896
O7	2.3862	3.1528	1.2074	3.4921	2.3924	4.0084		2.5531	3.2353	4.3158	2.8475	4.0896	2.5524	3.1457	3.0552
H8	1.0916	2.1766	2.1384	2.6635	3.4242	3.2353	2.5531		1.7960	3.7264	2.6969	2.6358	4.2505	3.7820	3.6464
H9	1.0916	2.1384	2.1766	3.4242	2.6635	2.5531	3.2353	1.7960		4.2505	3.7820	3.6464	3.7264	2.6969	2.6358
H10	3.4961	2.1436	4.1332	1.0896	5.0804	2.5524	4.3158	3.7264	4.2505		1.7944	1.7819	5.6433	4.7740	5.8874
H11	2.7494	2.1459	3.0452	1.0944	4.3197	3.1457	2.8475	2.6969	3.7820	1.7944		1.7568	4.7740	4.4114	5.1114
H12	2.9006	2.1397	3.9284	1.0957	5.1674	3.0552	4.0896	2.6358	3.6464	1.7819	1.7568		5.8874	5.1114	5.7412
H13	3.4961	4.1332	2.1436	5.0804	1.0896	4.3158	2.5524	4.2505	3.7264	5.6433	4.7740	5.8874		1.7944	1.7819
H14	2.7494	3.0452	2.1459	4.3197	1.0944	2.8475	3.1457	3.7820	2.6969	4.7740	4.4114	5.1114	1.7944		1.7568
H15	2.9006	3.9284	2.1397	5.1674	1.0957	4.0896	3.0552	3.6464	2.6358	5.8874	5.1114	5.7412	1.7819	1.7568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.783	C1	C2	O6	120.804
C1	C3	C5	115.783	C1	C3	O7	120.804
C2	C1	C3	107.728	C2	C1	H8	111.093
C2	C1	H9	108.096	C2	C4	H10	110.370
C2	C4	H11	110.266	C2	C4	H12	109.700
C3	C1	H8	108.096	C3	C1	H9	111.093
C3	C5	H13	110.370	C3	C5	H14	110.266
C3	C5	H15	109.700	C4	C2	O6	123.377
C5	C3	O7	123.377	H8	C1	H9	110.708
H10	C4	H11	110.493	H10	C4	H12	109.259
H11	C4	H12	106.678	H13	C5	H14	110.493
H13	C5	H15	109.259	H14	C5	H15	106.678

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B3PW91/6-311G*

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	-0.617
2	C	0.319
3	C	0.319
4	C	-0.733
5	C	-0.733
6	O	-0.297
7	O	-0.297
8	H	0.259
9	H	0.259
10	H	0.253
11	H	0.261
12	H	0.247
13	H	0.253
14	H	0.261
15	H	0.247

	x	y	z
x	9.529	-0.410	0.000
y	-0.410	9.664	0.000
z	0.000	0.000	7.236

<r²>	230.149
(<r²>)^1/2	15.171

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)