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	hartrees
Energy at 0K	-192.940282
Energy at 298.15K	-192.946701
HF Energy	-192.738937
Nuclear repulsion energy	120.050893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3792	3635	29.84
2	A'	3287	3151	8.63
3	A'	3183	3051	10.87
4	A'	3177	3045	6.24
5	A'	3068	2941	18.42
6	A'	1737	1665	137.46
7	A'	1480	1419	5.82
8	A'	1452	1392	0.81
9	A'	1414	1355	44.88
10	A'	1373	1316	3.99
11	A'	1222	1171	144.15
12	A'	1023	980	27.61
13	A'	982	941	7.25
14	A'	874	838	5.17
15	A'	476	456	18.67
16	A'	407	390	1.24
17	A"	3136	3006	13.00
18	A"	1461	1400	7.59
19	A"	1071	1026	0.62
20	A"	793	760	62.72
21	A"	727	697	1.67
22	A"	508	487	0.93
23	A"	453	435	103.83
24	A"	182	174	1.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.874	-1.121	0.000
C2	0.000	0.096	0.000
C3	0.443	1.365	0.000
O4	-1.322	-0.258	0.000
H5	1.935	-0.846	0.000
H6	0.661	-1.739	0.886
H7	0.661	-1.739	-0.886
H8	1.511	1.576	0.000
H9	-0.247	2.212	0.000
H10	-1.847	0.556	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4977	2.5226	2.3590	1.0967	1.1011	1.1011	2.7710	3.5160	3.1957
C2	1.4977		1.3443	1.3683	2.1525	2.1417	2.1417	2.1152	2.1304	1.9034
C3	2.5226	1.3443		2.3976	2.6675	3.2350	3.2350	1.0883	1.0927	2.4290
O4	2.3590	1.3683	2.3976		3.3100	2.6283	2.6283	3.3745	2.6933	0.9683
H5	1.0967	2.1525	2.6675	3.3100		1.7909	1.7909	2.4592	3.7570	4.0339
H6	1.1011	2.1417	3.2350	2.6283	1.7909		1.7718	3.5351	4.1493	3.5125
H7	1.1011	2.1417	3.2350	2.6283	1.7909	1.7718		3.5351	4.1493	3.5125
H8	2.7710	2.1152	1.0883	3.3745	2.4592	3.5351	3.5351		1.8695	3.5095
H9	3.5160	2.1304	1.0927	2.6933	3.7570	4.1493	4.1493	1.8695		2.3026
H10	3.1957	1.9034	2.4290	0.9683	4.0339	3.5125	3.5125	3.5095	2.3026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.063	C1	C2	O4	110.711
C2	C1	H5	111.187	C2	C1	H6	110.063
C2	C1	H7	110.063	C2	C3	H8	120.439
C2	C3	H9	121.563	C2	O4	H10	107.870
C3	C2	O4	124.226	H5	C1	H6	109.147
H5	C1	H7	109.147	H6	C1	H7	107.138
H8	C3	H9	117.998

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

using model chemistry: B2PLYP=FULL/cc-pVDZ

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

using model chemistry: B2PLYP=FULL/cc-pVDZ

States and conformations

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