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	hartrees
Energy at 0K	-193.178298
Energy at 298.15K	-193.184722
HF Energy	-193.178298
Nuclear repulsion energy	120.341771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3773	3646	14.46
2	A'	3233	3124	13.93
3	A'	3137	3031	7.29
4	A'	3133	3028	20.92
5	A'	3037	2935	22.70
6	A'	1724	1666	151.76
7	A'	1510	1459	9.27
8	A'	1468	1419	4.10
9	A'	1429	1381	31.34
10	A'	1376	1329	8.03
11	A'	1223	1182	162.03
12	A'	1030	995	31.68
13	A'	987	954	16.08
14	A'	864	835	5.16
15	A'	484	468	19.25
16	A'	411	398	1.72
17	A"	3085	2981	20.62
18	A"	1490	1440	9.88
19	A"	1083	1047	0.67
20	A"	797	770	84.24
21	A"	727	703	2.70
22	A"	505	488	0.30
23	A"	459	444	125.69
24	A"	182	175	1.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.909	-1.091	0.000
C2	0.000	0.098	0.000
C3	0.397	1.373	0.000
O4	-1.310	-0.298	0.000
H5	1.956	-0.790	0.000
H6	0.719	-1.713	0.880
H7	0.719	-1.713	-0.880
H8	1.448	1.628	0.000
H9	-0.310	2.198	0.000
H10	-1.880	0.482	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4965	2.5167	2.3565	1.0897	1.0941	1.0941	2.7721	3.5075	3.2012
C2	1.4965		1.3353	1.3690	2.1484	2.1382	2.1382	2.1065	2.1226	1.9187
C3	2.5167	1.3353		2.3889	2.6669	3.2254	3.2254	1.0816	1.0865	2.4453
O4	2.3565	1.3690	2.3889		3.3034	2.6261	2.6261	3.3642	2.6887	0.9651
H5	1.0897	2.1484	2.6669	3.3034		1.7763	1.7763	2.4714	3.7506	4.0413
H6	1.0941	2.1382	3.2254	2.6261	1.7763		1.7597	3.5312	4.1389	3.5135
H7	1.0941	2.1382	3.2254	2.6261	1.7763	1.7597		3.5312	4.1389	3.5135
H8	2.7721	2.1065	1.0816	3.3642	2.4714	3.5312	3.5312		1.8483	3.5200
H9	3.5075	2.1226	1.0865	2.6887	3.7506	4.1389	4.1389	1.8483		2.3261
H10	3.2012	1.9187	2.4453	0.9651	4.0413	3.5135	3.5135	3.5200	2.3261

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.332	C1	C2	O4	110.567
C2	C1	H5	111.372	C2	C1	H6	110.288
C2	C1	H7	110.288	C2	C3	H8	120.923
C2	C3	H9	122.101	C2	O4	H10	109.358
C3	C2	O4	124.100	H5	C1	H6	108.857
H5	C1	H7	108.857	H6	C1	H7	107.063
H8	C3	H9	116.976

All results from a given calculation for C₃H₆O (Acetone enol)

using model chemistry: B3LYPultrafine/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	-0.639
2	C	0.272
3	C	-0.545
4	O	-0.538
5	H	0.217
6	H	0.225
7	H	0.225
8	H	0.203
9	H	0.189
10	H	0.391

	x	y	z	Total
	-0.138	0.654	0.000	0.669
CHELPG
AIM
ESP

	x	y	z
x	5.708	0.245	0.000
y	0.245	7.369	0.000
z	0.000	0.000	3.590

<r²>	80.654
(<r²>)^1/2	8.981

All results from a given calculation for C3H6O (Acetone enol)

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

All results from a given calculation for C₃H₆O (Acetone enol)