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	hartrees
Energy at 0K	-343.904270
Energy at 298.15K	-343.912870
HF Energy	-343.904270
Nuclear repulsion energy	296.273579

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3050	10.38
2	A	3102	2996	3.78
3	A	3096	2989	2.80
4	A	3040	2935	0.10
5	A	1730	1671	9.80
6	A	1539	1487	20.47
7	A	1531	1478	2.32
8	A	1505	1453	15.76
9	A	1432	1383	4.17
10	A	1267	1224	30.83
11	A	1153	1113	4.97
12	A	1112	1074	2.56
13	A	940	907	2.42
14	A	776	749	0.01
15	A	631	609	1.52
16	A	463	447	4.82
17	A	330	319	0.97
18	A	214	206	0.36
19	A	154	148	0.32
20	A	77	74	6.13
21	B	3178	3069	4.55
22	B	3158	3050	7.59
23	B	3096	2990	0.06
24	B	3039	2935	5.11
25	B	1705	1647	164.72
26	B	1539	1486	8.34
27	B	1526	1473	35.77
28	B	1432	1383	113.44
29	B	1265	1221	53.02
30	B	1166	1126	221.00
31	B	1071	1034	31.79
32	B	1039	1003	3.13
33	B	882	852	53.29
34	B	768	742	15.66
35	B	532	513	24.45
36	B	497	480	4.79
37	B	415	401	0.58
38	B	213	206	1.37
39	B	63	61	11.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.064
C2	0.000	1.217	0.115
C3	0.000	-1.217	0.115
C4	-1.400	1.613	-0.315
C5	1.400	-1.613	-0.315
O6	1.051	1.720	-0.306
O7	-1.051	-1.720	-0.306
H8	-0.908	-0.010	1.671
H9	0.908	0.010	1.671
H10	-1.362	2.311	-1.155
H11	-1.952	0.702	-0.585
H12	-1.924	2.082	0.529
H13	1.362	-2.311	-1.155
H14	1.952	-0.702	-0.585
H15	1.924	-2.082	0.529

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5428	1.5428	2.5427	2.5427	2.4368	2.4368	1.0927	1.0927	3.4817	2.6498	2.8853	3.4817	2.6498	2.8853
C2	1.5428		2.4331	1.5175	3.1866	1.2390	3.1469	2.1800	2.1682	2.1605	2.1365	2.1505	3.9893	2.8251	3.8416
C3	1.5428	2.4331		3.1866	1.5175	3.1469	1.2390	2.1682	2.1800	3.9893	2.8251	3.8416	2.1605	2.1365	2.1505
C4	2.5427	1.5175	3.1866		4.2725	2.4537	3.3514	2.6122	3.4415	1.0927	1.0991	1.0993	4.8724	4.0830	5.0423
C5	2.5427	3.1866	1.5175	4.2725		3.3514	2.4537	3.4415	2.6122	4.8724	4.0830	5.0423	1.0927	1.0991	1.0993
O6	2.4368	1.2390	3.1469	2.4537	3.3514		4.0311	3.2774	2.6170	2.6262	3.1832	3.1118	4.1312	2.5989	3.9895
O7	2.4368	3.1469	1.2390	3.3514	2.4537	4.0311		2.6170	3.2774	4.1312	2.5989	3.9895	2.6262	3.1832	3.1118
H8	1.0927	2.1800	2.1682	2.6122	3.4415	3.2774	2.6170		1.8171	3.6857	2.5856	2.5913	4.2939	3.7080	3.6906
H9	1.0927	2.1682	2.1800	3.4415	2.6122	2.6170	3.2774	1.8171		4.2939	3.7080	3.6906	3.6857	2.5856	2.5913
H10	3.4817	2.1605	3.9893	1.0927	4.8724	2.6262	4.1312	3.6857	4.2939		1.8063	1.7908	5.3658	4.5156	5.7398
H11	2.6498	2.1365	2.8251	1.0991	4.0830	3.1832	2.5989	2.5856	3.7080	1.8063		1.7743	4.5156	4.1489	4.9011
H12	2.8853	2.1505	3.8416	1.0993	5.0423	3.1118	3.9895	2.5913	3.6906	1.7908	1.7743		5.7398	4.9011	5.6708
H13	3.4817	3.9893	2.1605	4.8724	1.0927	4.1312	2.6262	4.2939	3.6857	5.3658	4.5156	5.7398		1.8063	1.7908
H14	2.6498	2.8251	2.1365	4.0830	1.0991	2.5989	3.1832	3.7080	2.5856	4.5156	4.1489	4.9011	1.8063		1.7743
H15	2.8853	3.8416	2.1505	5.0423	1.0993	3.9895	3.1118	3.6906	2.5913	5.7398	4.9011	5.6708	1.7908	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.370	C1	C2	O6	121.935
C1	C3	C5	112.370	C1	C3	O7	121.935
C2	C1	C3	104.090	C2	C1	H8	110.443
C2	C1	H9	109.522	C2	C4	H10	110.672
C2	C4	H11	108.417	C2	C4	H12	109.498
C3	C1	H8	109.522	C3	C1	H9	110.443
C3	C5	H13	110.672	C3	C5	H14	108.417
C3	C5	H15	109.498	C4	C2	O6	125.477
C5	C3	O7	125.477	H8	C1	H9	112.495
H10	C4	H11	110.999	H10	C4	H12	109.564
H11	C4	H12	107.626	H13	C5	H14	110.999
H13	C5	H15	109.564	H14	C5	H15	107.626

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: TPSSh/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	-0.582
2	C	0.422
3	C	0.422
4	C	-0.666
5	C	-0.666
6	O	-0.435
7	O	-0.435
8	H	0.249
9	H	0.249
10	H	0.239
11	H	0.248
12	H	0.235
13	H	0.239
14	H	0.248
15	H	0.235

	x	y	z
x	8.606	-0.313	0.000
y	-0.313	8.657	0.000
z	0.000	0.000	6.412

<r²>	224.360
(<r²>)^1/2	14.979

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: TPSSh/3-21G*

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)