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	hartrees
Energy at 0K	-343.802480
Energy at 298.15K	-343.811200
HF Energy	-343.802480
Nuclear repulsion energy	297.752647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3034	5.59
2	A	3137	2979	2.54
3	A	3133	2975	0.04
4	A	3072	2917	0.13
5	A	1789	1699	11.21
6	A	1539	1462	26.05
7	A	1531	1453	1.84
8	A	1507	1431	20.89
9	A	1440	1368	6.71
10	A	1291	1226	31.72
11	A	1169	1110	6.25
12	A	1128	1071	4.09
13	A	963	915	1.12
14	A	801	761	0.01
15	A	648	615	1.47
16	A	480	455	5.39
17	A	342	324	1.14
18	A	215	204	0.35
19	A	157	149	0.37
20	A	75	71	6.68
21	B	3211	3050	1.86
22	B	3195	3034	4.06
23	B	3136	2978	0.18
24	B	3071	2916	2.39
25	B	1765	1676	189.27
26	B	1538	1461	9.14
27	B	1525	1448	33.75
28	B	1441	1368	137.60
29	B	1289	1224	70.36
30	B	1193	1133	235.91
31	B	1086	1031	16.22
32	B	1050	997	0.97
33	B	909	864	33.37
34	B	800	760	9.51
35	B	550	522	21.92
36	B	515	489	6.43
37	B	430	408	0.85
38	B	215	204	1.64
39	B	57	54	12.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.050
C2	0.000	1.212	0.113
C3	0.000	-1.212	0.113
C4	-1.387	1.612	-0.321
C5	1.387	-1.612	-0.321
O6	1.044	1.720	-0.291
O7	-1.044	-1.720	-0.291
H8	-0.905	-0.012	1.659
H9	0.905	0.012	1.659
H10	-1.342	2.312	-1.156
H11	-1.943	0.709	-0.598
H12	-1.914	2.080	0.520
H13	1.342	-2.312	-1.156
H14	1.943	-0.709	-0.598
H15	1.914	-2.080	0.520

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5321	1.5321	2.5301	2.5301	2.4186	2.4186	1.0909	1.0909	3.4658	2.6451	2.8756	3.4658	2.6451	2.8756
C2	1.5321		2.4242	1.5073	3.1759	1.2299	3.1390	2.1695	2.1559	2.1495	2.1300	2.1403	3.9786	2.8235	3.8293
C3	1.5321	2.4242		3.1759	1.5073	3.1390	1.2299	2.1559	2.1695	3.9786	2.8235	3.8293	2.1495	2.1300	2.1403
C4	2.5301	1.5073	3.1759		4.2529	2.4341	3.3497	2.6052	3.4252	1.0906	1.0965	1.0969	4.8518	4.0686	5.0229
C5	2.5301	3.1759	1.5073	4.2529		3.3497	2.4341	3.4252	2.6052	4.8518	4.0686	5.0229	1.0906	1.0965	1.0969
O6	2.4186	1.2299	3.1390	2.4341	3.3497		4.0249	3.2565	2.5959	2.6061	3.1694	3.0885	4.1345	2.6079	3.9815
O7	2.4186	3.1390	1.2299	3.3497	2.4341	4.0249		2.5959	3.2565	4.1345	2.6079	3.9815	2.6061	3.1694	3.0885
H8	1.0909	2.1695	2.1559	2.6052	3.4252	3.2565	2.5959		1.8110	3.6759	2.5865	2.5863	4.2731	3.7006	3.6768
H9	1.0909	2.1559	2.1695	3.4252	2.6052	2.5959	3.2565	1.8110		4.2731	3.7006	3.6768	3.6759	2.5865	2.5863
H10	3.4658	2.1495	3.9786	1.0906	4.8518	2.6061	4.1345	3.6759	4.2731		1.8011	1.7857	5.3463	4.4975	5.7178
H11	2.6451	2.1300	2.8235	1.0965	4.0686	3.1694	2.6079	2.5865	3.7006	1.8011		1.7694	4.4975	4.1372	4.8891
H12	2.8756	2.1403	3.8293	1.0969	5.0229	3.0885	3.9815	2.5863	3.6768	1.7857	1.7694		5.7178	4.8891	5.6525
H13	3.4658	3.9786	2.1495	4.8518	1.0906	4.1345	2.6061	4.2731	3.6759	5.3463	4.4975	5.7178		1.8011	1.7857
H14	2.6451	2.8235	2.1300	4.0686	1.0965	2.6079	3.1694	3.7006	2.5865	4.4975	4.1372	4.8891	1.8011		1.7694
H15	2.8756	3.8293	2.1403	5.0229	1.0969	3.9815	3.0885	3.6768	2.5863	5.7178	4.8891	5.6525	1.7857	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.694	C1	C2	O6	121.870
C1	C3	C5	112.694	C1	C3	O7	121.870
C2	C1	C3	104.586	C2	C1	H8	110.481
C2	C1	H9	109.407	C2	C4	H10	110.634
C2	C4	H11	108.748	C2	C4	H12	109.535
C3	C1	H8	109.407	C3	C1	H9	110.481
C3	C5	H13	110.634	C3	C5	H14	108.748
C3	C5	H15	109.535	C4	C2	O6	125.260
C5	C3	O7	125.260	H8	C1	H9	112.209
H10	C4	H11	110.870	H10	C4	H12	109.440
H11	C4	H12	107.552	H13	C5	H14	110.870
H13	C5	H15	109.440	H14	C5	H15	107.552

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: mPW1PW91/3-21G*

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	-0.616
2	C	0.438
3	C	0.438
4	C	-0.711
5	C	-0.711
6	O	-0.447
7	O	-0.447
8	H	0.262
9	H	0.262
10	H	0.253
11	H	0.263
12	H	0.249
13	H	0.253
14	H	0.263
15	H	0.249

	x	y	z
x	8.387	-0.192	0.000
y	-0.192	8.190	0.000
z	0.000	0.000	6.252

<r²>	222.868
(<r²>)^1/2	14.929

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)