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	hartrees
Energy at 0K	-36.524969
Energy at 298.15K	-36.531303
HF Energy	-36.524969
Nuclear repulsion energy	67.291544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3766	3650	15.72
2	A'	3225	3126	16.93
3	A'	3127	3031	20.45
4	A'	3124	3028	11.79
5	A'	3024	2932	26.53
6	A'	1694	1642	154.32
7	A'	1502	1456	9.01
8	A'	1457	1412	3.05
9	A'	1417	1374	31.42
10	A'	1351	1310	15.78
11	A'	1207	1170	151.53
12	A'	1017	986	35.30
13	A'	972	942	13.92
14	A'	846	820	5.15
15	A'	473	459	19.02
16	A'	402	389	1.70
17	A"	3079	2985	24.19
18	A"	1483	1438	9.17
19	A"	1069	1037	0.06
20	A"	784	760	87.85
21	A"	716	694	2.23
22	A"	489	474	0.89
23	A"	423	410	116.62
24	A"	184	178	1.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.932	-1.091	0.000
C2	0.000	0.098	0.000
C3	0.382	1.391	0.000
O4	-1.321	-0.316	0.000
H5	1.977	-0.768	0.000
H6	0.750	-1.715	0.885
H7	0.750	-1.715	-0.885
H8	1.436	1.653	0.000
H9	-0.338	2.209	0.000
H10	-1.889	0.473	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5107	2.5416	2.3823	1.0938	1.0981	1.0981	2.7899	3.5361	3.2250
C2	1.5107		1.3476	1.3845	2.1581	2.1527	2.1527	2.1163	2.1378	1.9258
C3	2.5416	1.3476		2.4111	2.6833	3.2502	3.2502	1.0858	1.0906	2.4501
O4	2.3823	1.3845	2.4111		3.3285	2.6513	2.6513	3.3878	2.7097	0.9717
H5	1.0938	2.1581	2.6833	3.3285		1.7848	1.7848	2.4805	3.7711	4.0598
H6	1.0981	2.1527	3.2502	2.6513	1.7848		1.7697	3.5495	4.1675	3.5401
H7	1.0981	2.1527	3.2502	2.6513	1.7848	1.7697		3.5495	4.1675	3.5401
H8	2.7899	2.1163	1.0858	3.3878	2.4805	3.5495	3.5495		1.8593	3.5285
H9	3.5361	2.1378	1.0906	2.7097	3.7711	4.1675	4.1675	1.8593		2.3286
H10	3.2250	1.9258	2.4501	0.9717	4.0598	3.5401	3.5401	3.5285	2.3286

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.443	C1	C2	O4	110.663
C2	C1	H5	110.892	C2	C1	H6	110.208
C2	C1	H7	110.208	C2	C3	H8	120.471
C2	C3	H9	122.165	C2	O4	H10	108.370
C3	C2	O4	123.893	H5	C1	H6	109.037
H5	C1	H7	109.037	H6	C1	H7	107.377
H8	C3	H9	117.365

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

using model chemistry: B3LYP/CEP-121G*

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	-0.642
2	C	0.482
3	C	-0.636
4	O	-0.472
5	H	0.180
6	H	0.180
7	H	0.180
8	H	0.177
9	H	0.143
10	H	0.408

	x	y	z	Total
	-0.048	0.623	0.000	0.624
CHELPG
AIM
ESP

	x	y	z
x	5.963	0.288	0.000
y	0.288	7.812	0.000
z	0.000	0.000	3.972

<r²>	69.764
(<r²>)^1/2	8.352

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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