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	hartrees
Energy at 0K	-191.998253
Energy at 298.15K	-192.004673
HF Energy	-191.998253
Nuclear repulsion energy	119.571387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3543	3399	6.04
2	A'	3276	3143	8.13
3	A'	3181	3051	4.48
4	A'	3173	3044	9.84
5	A'	3066	2941	11.57
6	A'	1731	1660	111.65
7	A'	1550	1487	13.50
8	A'	1497	1436	11.73
9	A'	1460	1401	21.71
10	A'	1423	1365	2.60
11	A'	1198	1150	142.74
12	A'	1048	1005	25.01
13	A'	997	957	31.78
14	A'	854	819	6.04
15	A'	471	452	17.97
16	A'	407	391	3.63
17	A"	3122	2995	11.83
18	A"	1532	1470	10.02
19	A"	1121	1075	8.30
20	A"	867	832	110.60
21	A"	729	700	6.77
22	A"	516	495	7.84
23	A"	461	442	139.36
24	A"	164	158	1.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.904	-1.095	0.000
C2	0.000	0.104	0.000
C3	0.426	1.370	0.000
O4	-1.331	-0.296	0.000
H5	1.953	-0.793	0.000
H6	0.702	-1.711	0.884
H7	0.702	-1.711	-0.884
H8	1.485	1.591	0.000
H9	-0.256	2.215	0.000
H10	-1.919	0.503	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5012	2.5102	2.3738	1.0919	1.0966	1.0966	2.7480	3.5068	3.2435
C2	1.5012		1.3358	1.3900	2.1492	2.1374	2.1374	2.1021	2.1264	1.9597
C3	2.5102	1.3358		2.4214	2.6471	3.2171	3.2171	1.0819	1.0862	2.5000
O4	2.3738	1.3900	2.4214		3.3220	2.6304	2.6304	3.3903	2.7310	0.9915
H5	1.0919	2.1492	2.6471	3.3220		1.7865	1.7865	2.4293	3.7316	4.0830
H6	1.0966	2.1374	3.2171	2.6304	1.7865		1.7680	3.5074	4.1367	3.5429
H7	1.0966	2.1374	3.2171	2.6304	1.7865	1.7680		3.5074	4.1367	3.5429
H8	2.7480	2.1021	1.0819	3.3903	2.4293	3.5074	3.5074		1.8497	3.5736
H9	3.5068	2.1264	1.0862	2.7310	3.7316	4.1367	4.1367	1.8497		2.3861
H10	3.2435	1.9597	2.5000	0.9915	4.0830	3.5429	3.5429	3.5736	2.3861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.355	C1	C2	O4	110.326
C2	C1	H5	110.969	C2	C1	H6	109.749
C2	C1	H7	109.749	C2	C3	H8	120.430
C2	C3	H9	122.459	C2	O4	H10	109.615
C3	C2	O4	125.319	H5	C1	H6	109.434
H5	C1	H7	109.434	H6	C1	H7	107.435
H8	C3	H9	117.112

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

using model chemistry: B3PW91/3-21G*

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	-0.655
2	C	0.270
3	C	-0.490
4	O	-0.585
5	H	0.221
6	H	0.240
7	H	0.240
8	H	0.206
9	H	0.188
10	H	0.365

	x	y	z	Total
	-0.148	0.718	0.000	0.733
CHELPG
AIM
ESP

	x	y	z
x	5.269	0.260	0.000
y	0.260	6.475	0.000
z	0.000	0.000	2.514

<r²>	80.936
(<r²>)^1/2	8.996

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

using model chemistry: B3PW91/3-21G*

States and conformations

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