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	hartrees
Energy at 0K	-192.938763
Energy at 298.15K	-192.945173
HF Energy	-192.938763
Nuclear repulsion energy	120.504571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3866	3691	34.33
2	A'	3287	3139	7.86
3	A'	3186	3042	3.60
4	A'	3182	3038	13.00
5	A'	3067	2929	16.69
6	A'	1743	1665	176.35
7	A'	1492	1424	10.23
8	A'	1457	1391	2.15
9	A'	1418	1354	56.94
10	A'	1368	1306	21.21
11	A'	1209	1154	148.15
12	A'	1025	979	32.51
13	A'	982	938	7.22
14	A'	881	842	5.19
15	A'	483	461	19.52
16	A'	411	393	1.60
17	A"	3136	2994	8.87
18	A"	1474	1407	10.50
19	A"	1068	1019	0.16
20	A"	814	778	91.31
21	A"	725	692	0.68
22	A"	506	483	1.69
23	A"	440	420	116.26
24	A"	183	175	1.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.905	-1.090	0.000
C2	0.000	0.095	0.000
C3	0.396	1.374	0.000
O4	-1.307	-0.296	0.000
H5	1.952	-0.783	0.000
H6	0.715	-1.711	0.882
H7	0.715	-1.711	-0.882
H8	1.450	1.621	0.000
H9	-0.313	2.197	0.000
H10	-1.875	0.483	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4916	2.5159	2.3505	1.0909	1.0952	1.0952	2.7652	3.5057	3.1946
C2	1.4916		1.3384	1.3640	2.1406	2.1334	2.1334	2.1049	2.1248	1.9147
C3	2.5159	1.3384		2.3847	2.6594	3.2239	3.2239	1.0826	1.0867	2.4398
O4	2.3505	1.3640	2.3847		3.2952	2.6208	2.6208	3.3577	2.6833	0.9639
H5	1.0909	2.1406	2.6594	3.2952		1.7801	1.7801	2.4557	3.7433	4.0312
H6	1.0952	2.1334	3.2239	2.6208	1.7801		1.7641	3.5239	4.1359	3.5071
H7	1.0952	2.1334	3.2239	2.6208	1.7801	1.7641		3.5239	4.1359	3.5071
H8	2.7652	2.1049	1.0826	3.3577	2.4557	3.5239	3.5239		1.8552	3.5147
H9	3.5057	2.1248	1.0867	2.6833	3.7433	4.1359	4.1359	1.8552		2.3189
H10	3.1946	1.9147	2.4398	0.9639	4.0312	3.5071	3.5071	3.5147	2.3189

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.408	C1	C2	O4	110.716
C2	C1	H5	111.023	C2	C1	H6	110.178
C2	C1	H7	110.178	C2	C3	H8	120.415
C2	C3	H9	122.025	C2	O4	H10	109.472
C3	C2	O4	123.876	H5	C1	H6	109.037
H5	C1	H7	109.037	H6	C1	H7	107.301
H8	C3	H9	117.560

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.509
2	C	0.183
3	C	-0.383
4	O	-0.477
5	H	0.172
6	H	0.187
7	H	0.187
8	H	0.155
9	H	0.132
10	H	0.352

	x	y	z	Total
	-0.006	0.581	0.000	0.581
CHELPG
AIM
ESP

	x	y	z
x	5.989	0.447	0.000
y	0.447	7.793	0.000
z	0.000	0.000	4.649

<r²>	80.522
(<r²>)^1/2	8.973

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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