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	hartrees
Energy at 0K	-192.899544
Energy at 298.15K	-192.905983
HF Energy	-192.899544
Nuclear repulsion energy	120.552381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3800	3622	23.70
2	A'	3293	3139	8.65
3	A'	3193	3043	5.06
4	A'	3190	3041	13.08
5	A'	3078	2934	15.70
6	A'	1769	1686	148.30
7	A'	1518	1447	7.37
8	A'	1480	1411	1.36
9	A'	1443	1375	48.96
10	A'	1399	1333	5.28
11	A'	1235	1177	156.85
12	A'	1038	989	26.49
13	A'	994	947	5.82
14	A'	887	845	3.54
15	A'	484	461	19.21
16	A'	409	390	1.66
17	A"	3144	2997	12.18
18	A"	1498	1428	8.86
19	A"	1088	1037	2.41
20	A"	805	768	82.90
21	A"	734	700	2.34
22	A"	511	487	2.20
23	A"	455	434	120.36
24	A"	184	176	1.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.866	-1.121	0.000
C2	0.000	0.096	0.000
C3	0.446	1.356	0.000
O4	-1.317	-0.249	0.000
H5	1.924	-0.852	0.000
H6	0.654	-1.736	0.882
H7	0.654	-1.736	-0.882
H8	1.509	1.565	0.000
H9	-0.230	2.208	0.000
H10	-1.846	0.561	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4935	2.5120	2.3502	1.0918	1.0959	1.0959	2.7620	3.5045	3.1907
C2	1.4935		1.3363	1.3613	2.1444	2.1359	2.1359	2.1058	2.1242	1.9035
C3	2.5120	1.3363		2.3840	2.6561	3.2217	3.2217	1.0831	1.0878	2.4259
O4	2.3502	1.3613	2.3840		3.2960	2.6215	2.6215	3.3579	2.6866	0.9674
H5	1.0918	2.1444	2.6561	3.2960		1.7812	1.7812	2.4520	3.7414	4.0254
H6	1.0959	2.1359	3.2217	2.6215	1.7812		1.7643	3.5222	4.1367	3.5074
H7	1.0959	2.1359	3.2217	2.6215	1.7812	1.7643		3.5222	4.1367	3.5074
H8	2.7620	2.1058	1.0831	3.3579	2.4520	3.5222	3.5222		1.8538	3.5017
H9	3.5045	2.1242	1.0878	2.6866	3.7414	4.1367	4.1367	1.8538		2.3072
H10	3.1907	1.9035	2.4259	0.9674	4.0254	3.5074	3.5074	3.5017	2.3072

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.075	C1	C2	O4	110.732
C2	C1	H5	111.133	C2	C1	H6	110.196
C2	C1	H7	110.196	C2	C3	H8	120.651
C2	C3	H9	122.065	C2	O4	H10	108.460
C3	C2	O4	124.193	H5	C1	H6	109.009
H5	C1	H7	109.009	H6	C1	H7	107.201
H8	C3	H9	117.284

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

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	C	-0.576
2	C	0.391
3	C	-0.506
4	O	-0.626
5	H	0.187
6	H	0.197
7	H	0.197
8	H	0.168
9	H	0.149
10	H	0.420

	x	y	z	Total
	-0.114	0.587	0.000	0.598
CHELPG
AIM
ESP

	x	y	z
x	5.429	0.307	0.000
y	0.307	6.889	0.000
z	0.000	0.000	3.072

<r²>	79.976
(<r²>)^1/2	8.943

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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