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	hartrees
Energy at 0K	-193.065094
Energy at 298.15K	-193.071392
HF Energy	-193.065094
Nuclear repulsion energy	119.443792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3645	3625	12.21
2	A'	3171	3154	10.63
3	A'	3077	3060	5.95
4	A'	3066	3049	15.55
5	A'	2962	2946	21.65
6	A'	1665	1656	118.54
7	A'	1456	1448	4.67
8	A'	1418	1410	5.62
9	A'	1374	1367	15.40
10	A'	1334	1326	5.71
11	A'	1171	1165	124.67
12	A'	991	986	31.11
13	A'	956	951	14.26
14	A'	834	830	3.59
15	A'	466	464	16.64
16	A'	396	394	1.26
17	A"	3008	2992	17.18
18	A"	1435	1427	5.36
19	A"	1044	1039	0.52
20	A"	765	761	53.11
21	A"	706	702	0.69
22	A"	493	491	3.37
23	A"	447	445	89.85
24	A"	170	169	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.907	-1.105	0.000
C2	0.000	0.099	0.000
C3	0.409	1.380	0.000
O4	-1.324	-0.292	0.000
H5	1.962	-0.802	0.000
H6	0.717	-1.733	0.886
H7	0.717	-1.733	-0.886
H8	1.469	1.626	0.000
H9	-0.295	2.215	0.000
H10	-1.877	0.511	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5081	2.5350	2.3753	1.0976	1.1027	1.1027	2.7884	3.5311	3.2197
C2	1.5081		1.3448	1.3807	2.1593	2.1583	2.1583	2.1188	2.1359	1.9218
C3	2.5350	1.3448		2.4085	2.6784	3.2521	3.2521	1.0879	1.0922	2.4462
O4	2.3753	1.3807	2.4085		3.3258	2.6513	2.6513	3.3883	2.7093	0.9749
H5	1.0976	2.1593	2.6784	3.3258		1.7900	1.7900	2.4775	3.7679	4.0578
H6	1.1027	2.1583	3.2521	2.6513	1.7900		1.7717	3.5550	4.1711	3.5429
H7	1.1027	2.1583	3.2521	2.6513	1.7900	1.7717		3.5550	4.1711	3.5429
H8	2.7884	2.1188	1.0879	3.3883	2.4775	3.5550	3.5550		1.8602	3.5272
H9	3.5311	2.1359	1.0922	2.7093	3.7679	4.1711	4.1711	1.8602		2.3247
H10	3.2197	1.9218	2.4462	0.9749	4.0578	3.5429	3.5429	3.5272	2.3247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.285	C1	C2	O4	110.541
C2	C1	H5	110.952	C2	C1	H6	110.556
C2	C1	H7	110.556	C2	C3	H8	120.773
C2	C3	H9	122.091	C2	O4	H10	108.107
C3	C2	O4	124.174	H5	C1	H6	108.883
H5	C1	H7	108.883	H6	C1	H7	106.902
H8	C3	H9	117.136

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

using model chemistry: BLYP/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	-0.407
2	C	0.421
3	C	-0.422
4	O	-0.375
5	H	0.113
6	H	0.120
7	H	0.120
8	H	0.088
9	H	0.065
10	H	0.276

	x	y	z	Total
	-0.174	0.439	0.000	0.472
CHELPG
AIM
ESP

	x	y	z
x	5.976	0.142	0.000
y	0.142	7.340	0.000
z	0.000	0.000	3.566

<r²>	81.334
(<r²>)^1/2	9.019

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

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

States and conformations

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