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	hartrees
Energy at 0K	-193.011916
Energy at 298.15K	-193.018317
HF Energy	-193.011916
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3761	3761	16.09
2	A'	3304	3304	13.34
3	A'	3206	3206	4.69
4	A'	3193	3193	15.46
5	A'	3081	3081	16.40
6	A'	1768	1768	125.66
7	A'	1539	1539	10.87
8	A'	1504	1504	4.87
9	A'	1468	1468	26.26
10	A'	1413	1413	11.81
11	A'	1217	1217	168.04
12	A'	1055	1055	28.94
13	A'	1007	1007	20.92
14	A'	878	878	11.16
15	A'	491	491	20.45
16	A'	421	421	2.93
17	A"	3156	3156	14.96
18	A"	1521	1521	11.30
19	A"	1118	1118	6.68
20	A"	892	892	104.77
21	A"	731	731	6.37
22	A"	509	509	0.95
23	A"	447	447	174.04
24	A"	134	134	1.96

Atom	x (Å)	y (Å)	z (Å)
C1	1.017	-0.996	0.000
C2	0.000	0.101	0.000
C3	0.261	1.413	0.000
O4	-1.282	-0.431	0.000
H5	2.029	-0.589	0.000
H6	0.886	-1.631	0.882
H7	0.886	-1.631	-0.882
H8	1.282	1.771	0.000
H9	-0.525	2.162	0.000
H10	-1.966	0.259	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4956	2.5244	2.3673	1.0914	1.0947	1.0947	2.7798	3.5139	3.2355
C2	1.4956		1.3375	1.3885	2.1433	2.1362	2.1362	2.1053	2.1267	1.9720
C3	2.5244	1.3375		2.4048	2.6707	3.2299	3.2299	1.0817	1.0857	2.5080
O4	2.3673	1.3885	2.4048		3.3154	2.6308	2.6308	3.3802	2.7017	0.9712
H5	1.0914	2.1433	2.6707	3.3154		1.7804	1.7804	2.4757	3.7536	4.0839
H6	1.0947	2.1362	3.2299	2.6308	1.7804		1.7647	3.5366	4.1418	3.5333
H7	1.0947	2.1362	3.2299	2.6308	1.7804	1.7647		3.5366	4.1418	3.5333
H8	2.7798	2.1053	1.0817	3.3802	2.4757	3.5366	3.5366		1.8482	3.5822
H9	3.5139	2.1267	1.0857	2.7017	3.7536	4.1418	4.1418	1.8482		2.3870
H10	3.2355	1.9720	2.5080	0.9712	4.0839	3.5333	3.5333	3.5822	2.3870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.920	C1	C2	O4	110.279
C2	C1	H5	110.925	C2	C1	H6	110.151
C2	C1	H7	110.151	C2	C3	H8	120.609
C2	C3	H9	122.377	C2	O4	H10	112.165
C3	C2	O4	123.801	H5	C1	H6	109.061
H5	C1	H7	109.061	H6	C1	H7	107.411
H8	C3	H9	117.014

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

using model chemistry: wB97X-D/6-31G

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	-0.502
2	C	0.339
3	C	-0.420
4	O	-0.635
5	H	0.168
6	H	0.187
7	H	0.187
8	H	0.155
9	H	0.136
10	H	0.384

	x	y	z	Total
	-0.022	0.896	0.000	0.896
CHELPG
AIM
ESP

	x	y	z
x	5.317	0.186	0.000
y	0.186	6.862	0.000
z	0.000	0.000	2.825

<r²>	80.929
(<r²>)^1/2	8.996

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

using model chemistry: wB97X-D/6-31G

States and conformations

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