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	hartrees
Energy at 0K	-345.928613
Energy at 298.15K	-345.937036
HF Energy	-345.928613
Nuclear repulsion energy	296.183327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3038	7.22
2	A	3085	2982	6.07
3	A	3070	2968	2.76
4	A	3030	2929	0.54
5	A	1799	1739	21.92
6	A	1480	1430	7.82
7	A	1474	1425	14.93
8	A	1463	1414	6.03
9	A	1390	1344	4.22
10	A	1270	1227	23.54
11	A	1143	1105	1.57
12	A	1081	1045	0.61
13	A	938	906	1.94
14	A	784	758	0.20
15	A	628	607	1.68
16	A	488	472	5.97
17	A	321	310	0.82
18	A	164	159	0.00
19	A	143	138	1.04
20	A	59	57	7.76
21	B	3142	3038	9.03
22	B	3134	3029	6.47
23	B	3084	2982	0.41
24	B	3030	2929	2.68
25	B	1770	1711	342.15
26	B	1474	1425	0.76
27	B	1467	1418	26.77
28	B	1389	1343	81.55
29	B	1254	1212	87.30
30	B	1186	1147	200.74
31	B	1063	1027	10.02
32	B	1002	968	0.83
33	B	893	863	32.22
34	B	796	770	12.97
35	B	550	531	26.71
36	B	500	484	1.19
37	B	410	397	1.94
38	B	163	158	0.14
39	B	44	43	11.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.997
C2	0.000	1.241	0.098
C3	0.000	-1.241	0.098
C4	-1.352	1.782	-0.290
C5	1.352	-1.782	-0.290
O6	1.039	1.718	-0.294
O7	-1.039	-1.718	-0.294
H8	-0.896	-0.032	1.614
H9	0.896	0.032	1.614
H10	-1.245	2.558	-1.042
H11	-1.986	0.973	-0.658
H12	-1.847	2.193	0.594
H13	1.245	-2.558	-1.042
H14	1.986	-0.973	-0.658
H15	1.847	-2.193	0.594

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5326	1.5326	2.5804	2.5804	2.3870	2.3870	1.0881	1.0881	3.5006	2.7620	2.8949	3.5006	2.7620	2.8949
C2	1.5326		2.4818	1.5066	3.3338	1.2085	3.1604	2.1732	2.1358	2.1413	2.1415	2.1358	4.1574	3.0682	3.9300
C3	1.5326	2.4818		3.3338	1.5066	3.1604	1.2085	2.1358	2.1732	4.1574	3.0682	3.9300	2.1413	2.1415	2.1358
C4	2.5804	1.5066	3.3338		4.4729	2.3916	3.5136	2.6690	3.4258	1.0866	1.0919	1.0929	5.1132	4.3429	5.1774
C5	2.5804	3.3338	1.5066	4.4729		3.5136	2.3916	3.4258	2.6690	5.1132	4.3429	5.1774	1.0866	1.0919	1.0929
O6	2.3870	1.2085	3.1604	2.3916	3.5136		4.0155	3.2322	2.5496	2.5461	3.1365	3.0561	4.3462	2.8754	4.0905
O7	2.3870	3.1604	1.2085	3.5136	2.3916	4.0155		2.5496	3.2322	4.3462	2.8754	4.0905	2.5461	3.1365	3.0561
H8	1.0881	2.1732	2.1358	2.6690	3.4258	3.2322	2.5496		1.7929	3.7268	2.7127	2.6260	4.2448	3.7879	3.6371
H9	1.0881	2.1358	2.1732	3.4258	2.6690	2.5496	3.2322	1.7929		4.2448	3.7879	3.6371	3.7268	2.7127	2.6260
H10	3.5006	2.1413	4.1574	1.0866	5.1132	2.5461	4.3462	3.7268	4.2448		1.7920	1.7811	5.6902	4.8012	5.8996
H11	2.7620	2.1415	3.0682	1.0919	4.3429	3.1365	2.8754	2.7127	3.7879	1.7920		1.7533	4.8012	4.4223	5.1256
H12	2.8949	2.1358	3.9300	1.0929	5.1774	3.0561	4.0905	2.6260	3.6371	1.7811	1.7533		5.8996	5.1256	5.7333
H13	3.5006	4.1574	2.1413	5.1132	1.0866	4.3462	2.5461	4.2448	3.7268	5.6902	4.8012	5.8996		1.7920	1.7811
H14	2.7620	3.0682	2.1415	4.3429	1.0919	2.8754	3.1365	3.7879	2.7127	4.8012	4.4223	5.1256	1.7920		1.7533
H15	2.8949	3.9300	2.1358	5.1774	1.0929	4.0905	3.0561	3.6371	2.6260	5.8996	5.1256	5.7333	1.7811	1.7533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.208	C1	C2	O6	120.647
C1	C3	C5	116.208	C1	C3	O7	120.647
C2	C1	C3	108.127	C2	C1	H8	110.900
C2	C1	H9	107.967	C2	C4	H10	110.270
C2	C4	H11	109.979	C2	C4	H12	109.463
C3	C1	H8	107.967	C3	C1	H9	110.900
C3	C5	H13	110.270	C3	C5	H14	109.979
C3	C5	H15	109.463	C4	C2	O6	123.116
C5	C3	O7	123.116	H8	C1	H9	110.956
H10	C4	H11	110.697	H10	C4	H12	109.613
H11	C4	H12	106.748	H13	C5	H14	110.697
H13	C5	H15	109.613	H14	C5	H15	106.748

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.190
2	C	0.208
3	C	0.208
4	C	-0.290
5	C	-0.290
6	O	-0.272
7	O	-0.272
8	H	0.113
9	H	0.113
10	H	0.114
11	H	0.118
12	H	0.104
13	H	0.114
14	H	0.118
15	H	0.104

	x	y	z
x	10.161	-0.496	0.000
y	-0.496	10.429	0.000
z	0.000	0.000	7.849

<r²>	231.626
(<r²>)^1/2	15.219

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)