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	hartrees
Energy at 0K	-193.077770
Energy at 298.15K	-193.084179
HF Energy	-193.077770
Nuclear repulsion energy	120.630516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3840	3692	26.94
2	A'	3266	3140	7.76
3	A'	3165	3043	3.25
4	A'	3164	3042	13.62
5	A'	3049	2931	16.63
6	A'	1738	1671	141.30
7	A'	1485	1427	6.16
8	A'	1451	1395	1.14
9	A'	1412	1357	41.72
10	A'	1374	1321	2.17
11	A'	1211	1164	143.95
12	A'	1021	981	29.46
13	A'	981	943	5.74
14	A'	874	840	3.24
15	A'	479	460	18.17
16	A'	405	389	1.48
17	A"	3112	2992	11.81
18	A"	1465	1408	7.03
19	A"	1067	1025	1.18
20	A"	806	775	63.56
21	A"	731	703	0.71
22	A"	513	493	1.13
23	A"	451	434	101.59
24	A"	178	171	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.859	-1.126	0.000
C2	0.000	0.096	0.000
C3	0.455	1.351	0.000
O4	-1.319	-0.239	0.000
H5	1.917	-0.862	0.000
H6	0.645	-1.741	0.881
H7	0.645	-1.741	-0.881
H8	1.518	1.552	0.000
H9	-0.215	2.206	0.000
H10	-1.840	0.570	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4942	2.5099	2.3518	1.0907	1.0955	1.0955	2.7578	3.5012	3.1875
C2	1.4942		1.3344	1.3611	2.1433	2.1377	2.1377	2.1027	2.1207	1.8996
C3	2.5099	1.3344		2.3821	2.6523	3.2209	3.2209	1.0818	1.0861	2.4234
O4	2.3518	1.3611	2.3821		3.2956	2.6251	2.6251	3.3547	2.6831	0.9622
H5	1.0907	2.1433	2.6523	3.2956		1.7797	1.7797	2.4463	3.7360	4.0204
H6	1.0955	2.1377	3.2209	2.6251	1.7797		1.7617	3.5187	4.1351	3.5062
H7	1.0955	2.1377	3.2209	2.6251	1.7797	1.7617		3.5187	4.1351	3.5062
H8	2.7578	2.1027	1.0818	3.3547	2.4463	3.5187	3.5187		1.8519	3.4978
H9	3.5012	2.1207	1.0861	2.6831	3.7360	4.1351	4.1351	1.8519		2.3058
H10	3.1875	1.8996	2.4234	0.9622	4.0204	3.5062	3.5062	3.4978	2.3058

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.987	C1	C2	O4	110.821
C2	C1	H5	111.059	C2	C1	H6	110.319
C2	C1	H7	110.319	C2	C3	H8	120.618
C2	C3	H9	122.030	C2	O4	H10	108.476
C3	C2	O4	124.192	H5	C1	H6	108.998
H5	C1	H7	108.998	H6	C1	H7	107.046
H8	C3	H9	117.352

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.503
2	C	0.439
3	C	-0.520
4	O	-0.447
5	H	0.152
6	H	0.160
7	H	0.160
8	H	0.134
9	H	0.114
10	H	0.312

	x	y	z	Total
	-0.138	0.472	0.000	0.492
CHELPG
AIM
ESP

	x	y	z
x	5.732	0.238	0.000
y	0.238	7.125	0.000
z	0.000	0.000	3.544

<r²>	79.836
(<r²>)^1/2	8.935

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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