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	hartrees
Energy at 0K	-193.054038
Energy at 298.15K	-193.060426
HF Energy	-193.054038
Nuclear repulsion energy	120.461194

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3886	3700	44.36
2	A'	3287	3130	6.00
3	A'	3187	3035	10.55
4	A'	3178	3026	5.31
5	A'	3073	2926	13.74
6	A'	1765	1681	172.17
7	A'	1497	1426	8.83
8	A'	1459	1389	2.34
9	A'	1422	1354	61.54
10	A'	1368	1303	19.96
11	A'	1204	1146	148.45
12	A'	1028	979	33.57
13	A'	982	935	6.96
14	A'	884	841	4.75
15	A'	485	462	20.12
16	A'	414	394	1.45
17	A"	3140	2990	8.11
18	A"	1478	1407	9.53
19	A"	1069	1018	0.19
20	A"	838	798	85.08
21	A"	730	696	2.91
22	A"	504	480	3.23
23	A"	398	379	119.22
24	A"	185	176	2.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.920	-1.082	0.000
C2	0.000	0.098	0.000
C3	0.379	1.379	0.000
O4	-1.303	-0.311	0.000
H5	1.963	-0.762	0.000
H6	0.731	-1.700	0.883
H7	0.731	-1.700	-0.883
H8	1.430	1.637	0.000
H9	-0.342	2.190	0.000
H10	-1.888	0.456	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4959	2.5190	2.3529	1.0902	1.0941	1.0941	2.7657	3.5069	3.2014
C2	1.4959		1.3359	1.3656	2.1428	2.1319	2.1319	2.1008	2.1202	1.9213
C3	2.5190	1.3359		2.3845	2.6629	3.2217	3.2217	1.0819	1.0859	2.4473
O4	2.3529	1.3656	2.3845		3.2966	2.6166	2.6166	3.3561	2.6795	0.9648
H5	1.0902	2.1428	2.6629	3.2966		1.7815	1.7815	2.4574	3.7456	4.0385
H6	1.0941	2.1319	3.2217	2.6166	1.7815		1.7657	3.5211	4.1307	3.5054
H7	1.0941	2.1319	3.2217	2.6166	1.7815	1.7657		3.5211	4.1307	3.5054
H8	2.7657	2.1008	1.0819	3.3561	2.4574	3.5211	3.5211		1.8567	3.5213
H9	3.5069	2.1202	1.0859	2.6795	3.7456	4.1307	4.1307	1.8567		2.3225
H10	3.2014	1.9213	2.4473	0.9648	4.0385	3.5054	3.5054	3.5213	2.3225

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.539	C1	C2	O4	110.541
C2	C1	H5	110.934	C2	C1	H6	109.832
C2	C1	H7	109.832	C2	C3	H8	120.294
C2	C3	H9	121.860	C2	O4	H10	109.872
C3	C2	O4	123.920	H5	C1	H6	109.288
H5	C1	H7	109.288	H6	C1	H7	107.599
H8	C3	H9	117.846

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

using model chemistry: M06-2X/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	-0.486
2	C	0.215
3	C	-0.386
4	O	-0.508
5	H	0.163
6	H	0.181
7	H	0.181
8	H	0.150
9	H	0.127
10	H	0.362

	x	y	z	Total
	0.016	0.648	0.000	0.649
CHELPG
AIM
ESP

	x	y	z
x	5.907	0.406	0.000
y	0.406	7.701	0.000
z	0.000	0.000	4.566

<r²>	80.622
(<r²>)^1/2	8.979

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

using model chemistry: M06-2X/6-31+G**

States and conformations

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