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	hartrees
Energy at 0K	-192.971985
Energy at 298.15K	-192.978293
HF Energy	-192.971985
Nuclear repulsion energy	119.972370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3691	3647	22.02
2	A'	3183	3144	7.85
3	A'	3084	3046	3.20
4	A'	3082	3045	12.60
5	A'	2973	2937	17.15
6	A'	1668	1648	146.44
7	A'	1438	1420	9.64
8	A'	1404	1387	1.82
9	A'	1360	1344	33.51
10	A'	1321	1305	10.18
11	A'	1167	1152	138.15
12	A'	983	971	31.73
13	A'	950	938	10.63
14	A'	849	839	4.88
15	A'	466	460	17.57
16	A'	398	394	1.40
17	A"	3027	2990	9.68
18	A"	1419	1402	8.50
19	A"	1030	1017	0.15
20	A"	765	755	67.59
21	A"	702	693	0.62
22	A"	491	485	0.07
23	A"	448	443	94.20
24	A"	179	177	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.886	-1.112	0.000
C2	0.000	0.097	0.000
C3	0.428	1.370	0.000
O4	-1.318	-0.273	0.000
H5	1.942	-0.823	0.000
H6	0.683	-1.731	0.885
H7	0.683	-1.731	-0.885
H8	1.490	1.599	0.000
H9	-0.266	2.212	0.000
H10	-1.873	0.523	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4988	2.5235	2.3590	1.0945	1.0992	1.0992	2.7771	3.5179	3.2069
C2	1.4988		1.3429	1.3691	2.1486	2.1426	2.1426	2.1160	2.1319	1.9204
C3	2.5235	1.3429		2.3973	2.6643	3.2346	3.2346	1.0868	1.0913	2.4514
O4	2.3590	1.3691	2.3973		3.3063	2.6298	2.6298	3.3751	2.6985	0.9696
H5	1.0945	2.1486	2.6643	3.3063		1.7870	1.7870	2.4632	3.7528	4.0449
H6	1.0992	2.1426	3.2346	2.6298	1.7870		1.7706	3.5387	4.1511	3.5207
H7	1.0992	2.1426	3.2346	2.6298	1.7870	1.7706		3.5387	4.1511	3.5207
H8	2.7771	2.1160	1.0868	3.3751	2.4632	3.5387	3.5387		1.8601	3.5308
H9	3.5179	2.1319	1.0913	2.6985	3.7528	4.1511	4.1511	1.8601		2.3312
H10	3.2069	1.9204	2.4514	0.9696	4.0449	3.5207	3.5207	3.5308	2.3312

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.161	C1	C2	O4	110.601
C2	C1	H5	110.935	C2	C1	H6	110.169
C2	C1	H7	110.169	C2	C3	H8	120.754
C2	C3	H9	121.943	C2	O4	H10	109.204
C3	C2	O4	124.238	H5	C1	H6	109.094
H5	C1	H7	109.094	H6	C1	H7	107.295
H8	C3	H9	117.303

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.220
2	C	0.141
3	C	-0.258
4	O	-0.273
5	H	0.086
6	H	0.096
7	H	0.096
8	H	0.074
9	H	0.058
10	H	0.201

	x	y	z	Total
	-0.115	0.448	0.000	0.463
CHELPG
AIM
ESP

	x	y	z
x	6.585	0.183	0.000
y	0.183	8.231	0.000
z	0.000	0.000	4.728

<r²>	81.057
(<r²>)^1/2	9.003

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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