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	hartrees
Energy at 0K	-191.793147
Energy at 298.15K
HF Energy	-191.659565
Nuclear repulsion energy	119.317362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3515	3515	5.29
2	A'	3287	3287	8.83
3	A'	3192	3192	4.67
4	A'	3180	3180	11.54
5	A'	3087	3087	11.46
6	A'	1725	1725	93.86
7	A'	1579	1579	12.18
8	A'	1520	1520	14.03
9	A'	1483	1483	13.14
10	A'	1426	1426	2.67
11	A'	1208	1208	125.51
12	A'	1062	1062	22.85
13	A'	997	997	42.19
14	A'	843	843	6.71
15	A'	473	473	18.27
16	A'	407	407	3.26
17	A"	3140	3140	13.25
18	A"	1561	1561	7.85
19	A"	1139	1139	4.90
20	A"	866	866	97.63
21	A"	736	736	7.33
22	A"	513	513	15.02
23	A"	461	461	129.94
24	A"	161	161	1.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.944	-1.068	0.000
C2	0.000	0.106	0.000
C3	0.378	1.388	0.000
O4	-1.324	-0.343	0.000
H5	1.980	-0.729	0.000
H6	0.764	-1.687	0.883
H7	0.764	-1.687	-0.883
H8	1.425	1.652	0.000
H9	-0.337	2.203	0.000
H10	-1.938	0.436	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5060	2.5201	2.3810	1.0900	1.0936	1.0936	2.7620	3.5125	3.2508
C2	1.5060		1.3370	1.3980	2.1488	2.1394	2.1394	2.1028	2.1242	1.9658
C3	2.5201	1.3370		2.4279	2.6547	3.2226	3.2226	1.0796	1.0840	2.5037
O4	2.3810	1.3980	2.4279		3.3265	2.6351	2.6351	3.3967	2.7310	0.9924
H5	1.0900	2.1488	2.6547	3.3265		1.7827	1.7827	2.4448	3.7367	4.0875
H6	1.0936	2.1394	3.2226	2.6351	1.7827		1.7660	3.5168	4.1381	3.5479
H7	1.0936	2.1394	3.2226	2.6351	1.7827	1.7660		3.5168	4.1381	3.5479
H8	2.7620	2.1028	1.0796	3.3967	2.4448	3.5168	3.5168		1.8456	3.5756
H9	3.5125	2.1242	1.0840	2.7310	3.7367	4.1381	4.1381	1.8456		2.3842
H10	3.2508	1.9658	2.5037	0.9924	4.0875	3.5479	3.5479	3.5756	2.3842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.749	C1	C2	O4	110.093
C2	C1	H5	110.709	C2	C1	H6	109.747
C2	C1	H7	109.747	C2	C3	H8	120.589
C2	C3	H9	122.324	C2	O4	H10	109.474
C3	C2	O4	125.158	H5	C1	H6	109.448
H5	C1	H7	109.448	H6	C1	H7	107.685
H8	C3	H9	117.086

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

using model chemistry: B2PLYP=FULLultrafine/3-21G

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/3-21G

States and conformations

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