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	hartrees
Energy at 0K	-193.112827
Energy at 298.15K	-193.119256
HF Energy	-193.112827
Nuclear repulsion energy	120.426322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3860	3699	35.44
2	A'	3286	3149	8.32
3	A'	3183	3050	10.80
4	A'	3179	3047	5.62
5	A'	3063	2935	16.89
6	A'	1742	1669	167.32
7	A'	1468	1407	7.60
8	A'	1446	1386	1.33
9	A'	1400	1342	54.02
10	A'	1356	1300	7.98
11	A'	1216	1165	143.40
12	A'	1016	974	30.09
13	A'	976	936	8.00
14	A'	879	842	5.30
15	A'	478	458	17.80
16	A'	410	393	1.67
17	A"	3132	3001	9.96
18	A"	1449	1388	8.38
19	A"	1055	1011	0.04
20	A"	825	791	71.05
21	A"	724	694	0.27
22	A"	504	483	2.17
23	A"	454	435	97.50
24	A"	179	171	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.913	-1.085	0.000
C2	0.000	0.094	0.000
C3	0.387	1.376	0.000
O4	-1.306	-0.303	0.000
H5	1.959	-0.767	0.000
H6	0.726	-1.708	0.885
H7	0.726	-1.708	-0.885
H8	1.443	1.631	0.000
H9	-0.332	2.195	0.000
H10	-1.873	0.475	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4914	2.5165	2.3532	1.0934	1.0981	1.0981	2.7670	3.5081	3.1928
C2	1.4914		1.3389	1.3655	2.1400	2.1347	2.1347	2.1077	2.1265	1.9109
C3	2.5165	1.3389		2.3849	2.6575	3.2261	3.2261	1.0858	1.0898	2.4328
O4	2.3532	1.3655	2.3849		3.2983	2.6239	2.6239	3.3612	2.6811	0.9624
H5	1.0934	2.1400	2.6575	3.2983		1.7860	1.7860	2.4526	3.7443	4.0280
H6	1.0981	2.1347	3.2261	2.6239	1.7860		1.7692	3.5277	4.1391	3.5070
H7	1.0981	2.1347	3.2261	2.6239	1.7860	1.7692		3.5277	4.1391	3.5070
H8	2.7670	2.1077	1.0858	3.3612	2.4526	3.5277	3.5277		1.8622	3.5110
H9	3.5081	2.1265	1.0898	2.6811	3.7443	4.1391	4.1391	1.8622		2.3088
H10	3.1928	1.9109	2.4328	0.9624	4.0280	3.5070	3.5070	3.5110	2.3088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.437	C1	C2	O4	110.831
C2	C1	H5	110.830	C2	C1	H6	110.124
C2	C1	H7	110.124	C2	C3	H8	120.388
C2	C3	H9	121.888	C2	O4	H10	109.119
C3	C2	O4	123.732	H5	C1	H6	109.177
H5	C1	H7	109.177	H6	C1	H7	107.333
H8	C3	H9	117.724

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.315
2	C	0.759
3	C	0.587
4	O	-0.622
5	H	-0.164
6	H	-0.020
7	H	-0.020
8	H	-0.436
9	H	-0.566
10	H	0.168

	x	y	z	Total
	-0.004	0.512	0.000	0.512
CHELPG
AIM
ESP

	x	y	z
x	6.651	0.244	0.000
y	0.244	8.268	0.000
z	0.000	0.000	5.201

<r²>	80.531
(<r²>)^1/2	8.974

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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