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	hartrees
Energy at 0K	-192.961748
Energy at 298.15K	-192.968049
HF Energy	-192.961748
Nuclear repulsion energy	119.982774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3700	3670	23.58
2	A'	3174	3148	7.67
3	A'	3077	3052	2.90
4	A'	3076	3051	12.86
5	A'	2969	2944	17.03
6	A'	1665	1651	152.51
7	A'	1438	1426	10.92
8	A'	1401	1390	1.82
9	A'	1359	1347	33.07
10	A'	1316	1305	14.26
11	A'	1163	1154	135.73
12	A'	982	974	33.16
13	A'	948	940	10.80
14	A'	847	840	4.79
15	A'	466	462	17.27
16	A'	399	395	1.51
17	A"	3022	2997	8.98
18	A"	1420	1408	8.66
19	A"	1027	1019	0.01
20	A"	767	761	67.47
21	A"	700	695	0.09
22	A"	488	484	1.10
23	A"	441	437	92.17
24	A"	175	174	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.924	-1.081	0.000
C2	0.000	0.095	0.000
C3	0.380	1.382	0.000
O4	-1.311	-0.315	0.000
H5	1.970	-0.757	0.000
H6	0.744	-1.709	0.885
H7	0.744	-1.709	-0.885
H8	1.435	1.646	0.000
H9	-0.344	2.198	0.000
H10	-1.882	0.472	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4953	2.5221	2.3627	1.0949	1.0999	1.0999	2.7746	3.5156	3.2071
C2	1.4953		1.3421	1.3738	2.1461	2.1427	2.1427	2.1131	2.1311	1.9197
C3	2.5221	1.3421		2.3960	2.6649	3.2359	3.2359	1.0869	1.0914	2.4388
O4	2.3627	1.3738	2.3960		3.3107	2.6366	2.6366	3.3743	2.6925	0.9721
H5	1.0949	2.1461	2.6649	3.3107		1.7866	1.7866	2.4622	3.7533	4.0433
H6	1.0999	2.1427	3.2359	2.6366	1.7866		1.7694	3.5383	4.1514	3.5268
H7	1.0999	2.1427	3.2359	2.6366	1.7866	1.7694		3.5383	4.1514	3.5268
H8	2.7746	2.1131	1.0869	3.3743	2.4622	3.5383	3.5383		1.8626	3.5187
H9	3.5156	2.1311	1.0914	2.6925	3.7533	4.1514	4.1514	1.8626		2.3118
H10	3.2071	1.9197	2.4388	0.9721	4.0433	3.5268	3.5268	3.5187	2.3118

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.382	C1	C2	O4	110.805
C2	C1	H5	110.952	C2	C1	H6	110.381
C2	C1	H7	110.381	C2	C3	H8	120.539
C2	C3	H9	121.930	C2	O4	H10	108.621
C3	C2	O4	123.813	H5	C1	H6	108.970
H5	C1	H7	108.970	H6	C1	H7	107.088
H8	C3	H9	117.531

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

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	-0.217
2	C	0.515
3	C	-0.497
4	O	-0.624
5	H	0.117
6	H	0.128
7	H	0.128
8	H	0.110
9	H	0.097
10	H	0.241

	x	y	z	Total
	-0.045	0.466	0.000	0.469
CHELPG
AIM
ESP

	x	y	z
x	6.944	0.228	0.000
y	0.228	8.496	0.000
z	0.000	0.000	5.324

<r²>	81.166
(<r²>)^1/2	9.009

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

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