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	hartrees
Energy at 0K	-193.031076
Energy at 298.15K	-193.037395
HF Energy	-193.031076
Nuclear repulsion energy	119.937699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3725	3725	16.24
2	A'	3201	3201	11.92
3	A'	3102	3102	6.01
4	A'	3100	3100	17.33
5	A'	2987	2987	24.13
6	A'	1685	1685	125.10
7	A'	1464	1464	5.40
8	A'	1426	1426	3.17
9	A'	1383	1383	23.53
10	A'	1347	1347	5.00
11	A'	1184	1184	131.29
12	A'	1000	1000	32.07
13	A'	961	961	10.45
14	A'	846	846	3.81
15	A'	472	472	16.69
16	A'	402	402	1.43
17	A"	3044	3044	18.01
18	A"	1444	1444	5.71
19	A"	1049	1049	0.56
20	A"	762	762	57.95
21	A"	709	709	0.20
22	A"	496	496	2.81
23	A"	447	447	93.07
24	A"	169	169	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.874	-1.124	0.000
C2	0.000	0.097	0.000
C3	0.446	1.363	0.000
O4	-1.327	-0.254	0.000
H5	1.932	-0.844	0.000
H6	0.668	-1.744	0.884
H7	0.668	-1.744	-0.884
H8	1.510	1.572	0.000
H9	-0.233	2.215	0.000
H10	-1.850	0.560	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5014	2.5231	2.3671	1.0942	1.0992	1.0992	2.7700	3.5177	3.2025
C2	1.5014		1.3421	1.3729	2.1494	2.1485	2.1485	2.1115	2.1312	1.9068
C3	2.5231	1.3421		2.3997	2.6610	3.2376	3.2376	1.0852	1.0895	2.4316
O4	2.3671	1.3729	2.3997		3.3126	2.6425	2.6425	3.3748	2.7013	0.9676
H5	1.0942	2.1494	2.6610	3.3126		1.7856	1.7856	2.4530	3.7481	4.0343
H6	1.0992	2.1485	3.2376	2.6425	1.7856		1.7678	3.5337	4.1555	3.5257
H7	1.0992	2.1485	3.2376	2.6425	1.7856	1.7678		3.5337	4.1555	3.5257
H8	2.7700	2.1115	1.0852	3.3748	2.4530	3.5337	3.5337		1.8580	3.5092
H9	3.5177	2.1312	1.0895	2.7013	3.7481	4.1555	4.1555	1.8580		2.3138
H10	3.2025	1.9068	2.4316	0.9676	4.0343	3.5257	3.5257	3.5092	2.3138

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.984	C1	C2	O4	110.800
C2	C1	H5	110.823	C2	C1	H6	110.455
C2	C1	H7	110.455	C2	C3	H8	120.529
C2	C3	H9	122.094	C2	O4	H10	107.852
C3	C2	O4	124.216	H5	C1	H6	108.984
H5	C1	H7	108.984	H6	C1	H7	107.045
H8	C3	H9	117.377

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

using model chemistry: B97D3/6-31G(2df,p)

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	-0.447
2	C	0.435
3	C	-0.474
4	O	-0.421
5	H	0.132
6	H	0.138
7	H	0.138
8	H	0.112
9	H	0.091
10	H	0.295

	x	y	z
x	5.914	0.199	0.000
y	0.199	7.296	0.000
z	0.000	0.000	3.585

<r²>	80.633
(<r²>)^1/2	8.980

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

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

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