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	hartrees
Energy at 0K	-192.980979
Energy at 298.15K	-192.987429
HF Energy	-192.980979
Nuclear repulsion energy	119.960648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3718	3546	13.46
2	A'	3312	3159	12.28
3	A'	3209	3060	5.27
4	A'	3198	3050	13.95
5	A'	3083	2940	15.21
6	A'	1766	1684	118.01
7	A'	1538	1466	12.48
8	A'	1494	1425	2.54
9	A'	1463	1396	25.96
10	A'	1407	1342	12.75
11	A'	1202	1147	160.81
12	A'	1048	999	31.90
13	A'	998	952	18.48
14	A'	879	839	11.33
15	A'	474	452	21.56
16	A'	409	390	2.35
17	A"	3155	3009	13.77
18	A"	1519	1449	10.97
19	A"	1118	1066	5.96
20	A"	881	840	97.38
21	A"	733	700	7.71
22	A"	511	488	2.90
23	A"	464	442	166.45
24	A"	174	166	1.97

Atom	x (Å)	y (Å)	z (Å)
C1	1.025	-0.980	0.000
C2	0.000	0.101	0.000
C3	0.245	1.414	0.000
O4	-1.275	-0.447	0.000
H5	2.032	-0.566	0.000
H6	0.902	-1.618	0.880
H7	0.902	-1.618	-0.880
H8	1.260	1.783	0.000
H9	-0.548	2.153	0.000
H10	-1.964	0.240	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4894	2.5180	2.3608	1.0890	1.0930	1.0930	2.7738	3.5057	3.2277
C2	1.4894		1.3361	1.3880	2.1384	2.1304	2.1304	2.1021	2.1242	1.9685
C3	2.5180	1.3361		2.4034	2.6671	3.2240	3.2240	1.0796	1.0838	2.5015
O4	2.3608	1.3880	2.4034		3.3092	2.6233	2.6233	3.3767	2.7003	0.9726
H5	1.0890	2.1384	2.6671	3.3092		1.7765	1.7765	2.4733	3.7480	4.0759
H6	1.0930	2.1304	3.2240	2.6233	1.7765		1.7591	3.5310	4.1341	3.5260
H7	1.0930	2.1304	3.2240	2.6233	1.7765	1.7591		3.5310	4.1341	3.5260
H8	2.7738	2.1021	1.0796	3.3767	2.4733	3.5310	3.5310		1.8446	3.5738
H9	3.5057	2.1242	1.0838	2.7003	3.7480	4.1341	4.1341	1.8446		2.3802
H10	3.2277	1.9685	2.5015	0.9726	4.0759	3.5260	3.5260	3.5738	2.3802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.960	C1	C2	O4	110.214
C2	C1	H5	111.115	C2	C1	H6	110.223
C2	C1	H7	110.223	C2	C3	H8	120.586
C2	C3	H9	122.416	C2	O4	H10	111.795
C3	C2	O4	123.826	H5	C1	H6	109.007
H5	C1	H7	109.007	H6	C1	H7	107.168
H8	C3	H9	116.998

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

using model chemistry: B1B95/6-31G

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	-0.491
2	C	0.314
3	C	-0.392
4	O	-0.628
5	H	0.166
6	H	0.185
7	H	0.185
8	H	0.149
9	H	0.130
10	H	0.381

	x	y	z	Total
	-0.034	0.892	0.000	0.892
CHELPG
AIM
ESP

	x	y	z
x	5.348	0.138	0.000
y	0.138	6.838	0.000
z	0.000	0.000	2.813

<r²>	80.678
(<r²>)^1/2	8.982

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

using model chemistry: B1B95/6-31G

States and conformations

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