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	hartrees
Energy at 0K	-192.937886
Energy at 298.15K
HF Energy	-192.735123
Nuclear repulsion energy	120.344483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3839	3839	22.51
2	A'	3308	3308	9.94
3	A'	3204	3204	4.56
4	A'	3198	3198	15.09
5	A'	3090	3090	16.37
6	A'	1752	1752	124.19
7	A'	1530	1530	5.68
8	A'	1487	1487	2.00
9	A'	1448	1448	34.46
10	A'	1393	1393	10.07
11	A'	1225	1225	147.56
12	A'	1041	1041	30.69
13	A'	996	996	9.85
14	A'	876	876	5.10
15	A'	483	483	19.09
16	A'	410	410	1.43
17	A"	3157	3157	15.15
18	A"	1510	1510	6.53
19	A"	1094	1094	0.97
20	A"	797	797	67.61
21	A"	736	736	3.26
22	A"	503	503	2.20
23	A"	445	445	117.14
24	A"	184	184	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.909	-1.090	0.000
C2	0.000	0.097	0.000
C3	0.397	1.375	0.000
O4	-1.312	-0.300	0.000
H5	1.953	-0.782	0.000
H6	0.720	-1.709	0.880
H7	0.720	-1.709	-0.880
H8	1.447	1.623	0.000
H9	-0.312	2.195	0.000
H10	-1.870	0.487	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4959	2.5186	2.3572	1.0881	1.0918	1.0918	2.7666	3.5050	3.1962
C2	1.4959		1.3382	1.3705	2.1417	2.1343	2.1343	2.1028	2.1207	1.9106
C3	2.5186	1.3382		2.3929	2.6602	3.2236	3.2236	1.0790	1.0833	2.4349
O4	2.3572	1.3705	2.3929		3.2997	2.6241	2.6241	3.3629	2.6881	0.9655
H5	1.0881	2.1417	2.6602	3.2997		1.7754	1.7754	2.4583	3.7406	4.0284
H6	1.0918	2.1343	3.2236	2.6241	1.7754		1.7593	3.5223	4.1327	3.5082
H7	1.0918	2.1343	3.2236	2.6241	1.7754	1.7593		3.5223	4.1327	3.5082
H8	2.7666	2.1028	1.0790	3.3629	2.4583	3.5223	3.5223		1.8491	3.5064
H9	3.5050	2.1207	1.0833	2.6881	3.7406	4.1327	4.1327	1.8491		2.3122
H10	3.1962	1.9106	2.4349	0.9655	4.0284	3.5082	3.5082	3.5064	2.3122

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.325	C1	C2	O4	110.566
C2	C1	H5	110.975	C2	C1	H6	110.153
C2	C1	H7	110.153	C2	C3	H8	120.532
C2	C3	H9	121.917	C2	O4	H10	108.498
C3	C2	O4	124.110	H5	C1	H6	109.064
H5	C1	H7	109.064	H6	C1	H7	107.350
H8	C3	H9	117.551

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

using model chemistry: B2PLYP=FULLultrafine/6-31G**

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=FULLultrafine/6-31G**

States and conformations

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