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	hartrees
Energy at 0K	-193.112090
Energy at 298.15K	-193.118530
HF Energy	-193.112090
Nuclear repulsion energy	121.153054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3851	3685	33.78
2	A'	3272	3132	8.56
3	A'	3172	3035	7.02
4	A'	3171	3035	10.39
5	A'	3063	2931	16.05
6	A'	1745	1670	162.13
7	A'	1489	1425	8.47
8	A'	1454	1391	1.27
9	A'	1415	1354	46.88
10	A'	1371	1312	9.49
11	A'	1208	1156	147.98
12	A'	1023	979	33.19
13	A'	984	942	7.33
14	A'	878	840	3.73
15	A'	476	455	19.25
16	A'	404	386	1.40
17	A"	3122	2988	11.23
18	A"	1471	1408	7.92
19	A"	1069	1024	0.56
20	A"	820	785	71.07
21	A"	734	702	0.95
22	A"	511	489	0.08
23	A"	443	424	101.15
24	A"	188	180	1.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.893	-1.093	0.000
C2	0.000	0.095	0.000
C3	0.408	1.359	0.000
O4	-1.306	-0.279	0.000
H5	1.935	-0.795	0.000
H6	0.696	-1.708	0.877
H7	0.696	-1.708	-0.877
H8	1.459	1.592	0.000
H9	-0.291	2.183	0.000
H10	-1.855	0.507	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4861	2.4991	2.3441	1.0845	1.0890	1.0890	2.7447	3.4833	3.1800
C2	1.4861		1.3278	1.3583	2.1303	2.1226	2.1226	2.0907	2.1080	1.9006
C3	2.4991	1.3278		2.3706	2.6403	3.2026	3.2026	1.0765	1.0811	2.4184
O4	2.3441	1.3583	2.3706		3.2819	2.6113	2.6113	3.3387	2.6629	0.9595
H5	1.0845	2.1303	2.6403	3.2819		1.7714	1.7714	2.4348	3.7185	4.0082
H6	1.0890	2.1226	3.2026	2.6113	1.7714		1.7543	3.4993	4.1090	3.4911
H7	1.0890	2.1226	3.2026	2.6113	1.7714	1.7543		3.4993	4.1090	3.4911
H8	2.7447	2.0907	1.0765	3.3387	2.4348	3.4993	3.4993		1.8471	3.4875
H9	3.4833	2.1080	1.0811	2.6629	3.7185	4.1090	4.1090	1.8471		2.2922
H10	3.1800	1.9006	2.4184	0.9595	4.0082	3.4911	3.4911	3.4875	2.2922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.180	C1	C2	O4	110.920
C2	C1	H5	110.972	C2	C1	H6	110.073
C2	C1	H7	110.073	C2	C3	H8	120.458
C2	C3	H9	121.778	C2	O4	H10	108.954
C3	C2	O4	123.900	H5	C1	H6	109.169
H5	C1	H7	109.169	H6	C1	H7	107.304
H8	C3	H9	117.764

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

using model chemistry: B1B95/cc-pVTZ

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	-0.325
2	C	0.227
3	C	-0.440
4	O	-0.279
5	H	0.116
6	H	0.125
7	H	0.125
8	H	0.129
9	H	0.106
10	H	0.217

	x	y	z	Total
	-0.091	0.485	0.000	0.494
CHELPG
AIM
ESP

	x	y	z
x	6.109	0.207	0.000
y	0.207	7.696	0.000
z	0.000	0.000	4.205

<r²>	79.566
(<r²>)^1/2	8.920

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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