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	hartrees
Energy at 0K	-193.210980
Energy at 298.15K	-193.217406
HF Energy	-193.210980
Nuclear repulsion energy	120.408144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3793	3654	28.85
2	A'	3245	3126	8.30
3	A'	3148	3033	4.59
4	A'	3135	3021	14.95
5	A'	3037	2926	17.79
6	A'	1715	1652	156.01
7	A'	1496	1441	9.54
8	A'	1456	1403	3.26
9	A'	1419	1367	26.79
10	A'	1357	1308	20.07
11	A'	1202	1158	146.08
12	A'	1024	987	34.19
13	A'	980	944	21.13
14	A'	861	829	6.51
15	A'	485	468	18.76
16	A'	415	400	1.62
17	A"	3087	2974	12.97
18	A"	1477	1423	9.47
19	A"	1077	1037	0.13
20	A"	814	785	76.37
21	A"	723	696	1.32
22	A"	505	486	1.40
23	A"	437	421	113.45
24	A"	186	179	1.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.931	-1.071	0.000
C2	0.000	0.098	0.000
C3	0.368	1.379	0.000
O4	-1.306	-0.323	0.000
H5	1.969	-0.742	0.000
H6	0.756	-1.695	0.880
H7	0.756	-1.695	-0.880
H8	1.413	1.651	0.000
H9	-0.357	2.185	0.000
H10	-1.891	0.445	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4946	2.5142	2.3589	1.0884	1.0928	1.0928	2.7646	3.5018	3.2037
C2	1.4946		1.3333	1.3715	2.1405	2.1352	2.1352	2.0999	2.1177	1.9224
C3	2.5142	1.3333		2.3868	2.6574	3.2208	3.2208	1.0796	1.0840	2.4444
O4	2.3589	1.3715	2.3868		3.3011	2.6285	2.6285	3.3593	2.6812	0.9652
H5	1.0884	2.1405	2.6574	3.3011		1.7755	1.7755	2.4570	3.7386	4.0381
H6	1.0928	2.1352	3.2208	2.6285	1.7755		1.7606	3.5214	4.1312	3.5157
H7	1.0928	2.1352	3.2208	2.6285	1.7755	1.7606		3.5214	4.1312	3.5157
H8	2.7646	2.0999	1.0796	3.3593	2.4570	3.5214	3.5214		1.8484	3.5170
H9	3.5018	2.1177	1.0840	2.6812	3.7386	4.1312	4.1312	1.8484		2.3198
H10	3.2037	1.9224	2.4444	0.9652	4.0381	3.5157	3.5157	3.5170	2.3198

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.422	C1	C2	O4	110.709
C2	C1	H5	110.952	C2	C1	H6	110.263
C2	C1	H7	110.263	C2	C3	H8	120.623
C2	C3	H9	122.005	C2	O4	H10	109.484
C3	C2	O4	123.870	H5	C1	H6	108.974
H5	C1	H7	108.974	H6	C1	H7	107.326
H8	C3	H9	117.371

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

using model chemistry: B3LYPultrafine/TZVP

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	-0.393
2	C	0.131
3	C	-0.314
4	O	-0.303
5	H	0.127
6	H	0.133
7	H	0.133
8	H	0.120
9	H	0.094
10	H	0.272

	x	y	z	Total
	-0.025	0.619	0.000	0.619
CHELPG
AIM
ESP

	x	y	z
x	6.018	0.299	0.000
y	0.299	7.826	0.000
z	0.000	0.000	4.362

<r²>	80.709
(<r²>)^1/2	8.984

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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