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	hartrees
Energy at 0K	-343.761949
Energy at 298.15K	-343.770626
HF Energy	-343.761949
Nuclear repulsion energy	296.945466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3054	6.28
2	A	3119	2998	3.27
3	A	3115	2994	0.00
4	A	3055	2936	0.14
5	A	1771	1702	10.70
6	A	1531	1472	25.04
7	A	1523	1464	1.76
8	A	1500	1442	20.13
9	A	1431	1375	6.05
10	A	1282	1232	31.03
11	A	1161	1116	6.50
12	A	1120	1076	4.02
13	A	954	917	1.37
14	A	793	762	0.01
15	A	642	617	1.56
16	A	476	458	4.95
17	A	340	327	1.12
18	A	212	204	0.35
19	A	154	148	0.37
20	A	74	71	6.53
21	B	3193	3069	2.32
22	B	3176	3053	4.66
23	B	3118	2997	0.13
24	B	3054	2936	2.63
25	B	1746	1678	185.58
26	B	1531	1471	9.05
27	B	1518	1459	33.33
28	B	1431	1376	134.44
29	B	1280	1230	65.56
30	B	1181	1135	239.93
31	B	1078	1036	19.31
32	B	1043	1002	1.33
33	B	899	864	39.72
34	B	791	760	11.07
35	B	547	525	22.87
36	B	512	492	5.43
37	B	427	411	0.80
38	B	212	203	1.66
39	B	50	49	12.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.048
C2	0.000	1.218	0.112
C3	0.000	-1.218	0.112
C4	-1.390	1.621	-0.319
C5	1.390	-1.621	-0.319
O6	1.046	1.728	-0.292
O7	-1.046	-1.728	-0.292
H8	-0.906	-0.012	1.658
H9	0.906	0.012	1.658
H10	-1.346	2.325	-1.153
H11	-1.950	0.719	-0.597
H12	-1.915	2.089	0.525
H13	1.346	-2.325	-1.153
H14	1.950	-0.719	-0.597
H15	1.915	-2.089	0.525

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5358	1.5358	2.5357	2.5357	2.4244	2.4244	1.0923	1.0923	3.4729	2.6510	2.8817	3.4729	2.6510	2.8817
C2	1.5358		2.4352	1.5106	3.1901	1.2322	3.1522	2.1733	2.1594	2.1536	2.1344	2.1443	3.9949	2.8383	3.8432
C3	1.5358	2.4352		3.1901	1.5106	3.1522	1.2322	2.1594	2.1733	3.9949	2.8383	3.8432	2.1536	2.1344	2.1443
C4	2.5357	1.5106	3.1901		4.2714	2.4389	3.3673	2.6094	3.4307	1.0922	1.0979	1.0985	4.8736	4.0880	5.0401
C5	2.5357	3.1901	1.5106	4.2714		3.3673	2.4389	3.4307	2.6094	4.8736	4.0880	5.0401	1.0922	1.0979	1.0985
O6	2.4244	1.2322	3.1522	2.4389	3.3673		4.0406	3.2624	2.6011	2.6112	3.1765	3.0931	4.1543	2.6267	3.9993
O7	2.4244	3.1522	1.2322	3.3673	2.4389	4.0406		2.6011	3.2624	4.1543	2.6267	3.9993	2.6112	3.1765	3.0931
H8	1.0923	2.1733	2.1594	2.6094	3.4307	3.2624	2.6011		1.8128	3.6817	2.5903	2.5912	4.2802	3.7074	3.6817
H9	1.0923	2.1594	2.1733	3.4307	2.6094	2.6011	3.2624	1.8128		4.2802	3.7074	3.6817	3.6817	2.5903	2.5912
H10	3.4729	2.1536	3.9949	1.0922	4.8736	2.6112	4.1543	3.6817	4.2802		1.8035	1.7880	5.3723	4.5205	5.7384
H11	2.6510	2.1344	2.8383	1.0979	4.0880	3.1765	2.6267	2.5903	3.7074	1.8035		1.7717	4.5205	4.1569	4.9075
H12	2.8817	2.1443	3.8432	1.0985	5.0401	3.0931	3.9993	2.5912	3.6817	1.7880	1.7717		5.7384	4.9075	5.6677
H13	3.4729	3.9949	2.1536	4.8736	1.0922	4.1543	2.6112	4.2802	3.6817	5.3723	4.5205	5.7384		1.8035	1.7880
H14	2.6510	2.8383	2.1344	4.0880	1.0979	2.6267	3.1765	3.7074	2.5903	4.5205	4.1569	4.9075	1.8035		1.7717
H15	2.8817	3.8432	2.1443	5.0401	1.0985	3.9993	3.0931	3.6817	2.5912	5.7384	4.9075	5.6677	1.7880	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.682	C1	C2	O6	121.911
C1	C3	C5	112.682	C1	C3	O7	121.911
C2	C1	C3	104.893	C2	C1	H8	110.433
C2	C1	H9	109.337	C2	C4	H10	110.641
C2	C4	H11	108.794	C2	C4	H12	109.529
C3	C1	H8	109.337	C3	C1	H9	110.433
C3	C5	H13	110.641	C3	C5	H14	108.794
C3	C5	H15	109.529	C4	C2	O6	125.243
C5	C3	O7	125.243	H8	C1	H9	112.162
H10	C4	H11	110.874	H10	C4	H12	109.407
H11	C4	H12	107.532	H13	C5	H14	110.874
H13	C5	H15	109.407	H14	C5	H15	107.532

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B3PW91/3-21G

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	-0.605
2	C	0.432
3	C	0.432
4	C	-0.701
5	C	-0.701
6	O	-0.439
7	O	-0.439
8	H	0.257
9	H	0.257
10	H	0.249
11	H	0.259
12	H	0.246
13	H	0.249
14	H	0.259
15	H	0.246

	x	y	z
x	8.456	-0.222	0.000
y	-0.222	8.361	0.000
z	0.000	0.000	6.295

<r²>	224.254
(<r²>)^1/2	14.975

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)