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	hartrees
Energy at 0K	-192.922442
Energy at 298.15K	-192.928853
HF Energy	-192.922442
Nuclear repulsion energy	120.509886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3872	3699	35.10
2	A'	3290	3143	7.20
3	A'	3187	3044	2.39
4	A'	3185	3043	13.45
5	A'	3070	2932	15.94
6	A'	1745	1667	177.41
7	A'	1492	1425	10.33
8	A'	1457	1392	2.41
9	A'	1419	1356	59.26
10	A'	1369	1308	19.86
11	A'	1209	1155	147.92
12	A'	1026	980	31.94
13	A'	983	939	6.74
14	A'	883	843	4.97
15	A'	483	461	19.51
16	A'	411	393	1.64
17	A"	3139	2998	8.23
18	A"	1474	1408	10.69
19	A"	1068	1020	0.19
20	A"	815	778	92.21
21	A"	725	693	0.75
22	A"	507	484	1.76
23	A"	441	421	116.26
24	A"	183	175	1.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.901	-1.094	0.000
C2	0.000	0.095	0.000
C3	0.402	1.372	0.000
O4	-1.308	-0.291	0.000
H5	1.949	-0.791	0.000
H6	0.708	-1.714	0.882
H7	0.708	-1.714	-0.882
H8	1.457	1.615	0.000
H9	-0.304	2.198	0.000
H10	-1.872	0.491	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4919	2.5160	2.3503	1.0910	1.0952	1.0952	2.7650	3.5060	3.1940
C2	1.4919		1.3386	1.3634	2.1409	2.1335	2.1335	2.1051	2.1252	1.9135
C3	2.5160	1.3386		2.3846	2.6594	3.2240	3.2240	1.0828	1.0869	2.4387
O4	2.3503	1.3634	2.3846		3.2950	2.6207	2.6207	3.3575	2.6835	0.9638
H5	1.0910	2.1409	2.6594	3.2950		1.7803	1.7803	2.4553	3.7434	4.0304
H6	1.0952	2.1335	3.2240	2.6207	1.7803		1.7645	3.5236	4.1361	3.5066
H7	1.0952	2.1335	3.2240	2.6207	1.7803	1.7645		3.5236	4.1361	3.5066
H8	2.7650	2.1051	1.0828	3.3575	2.4553	3.5236	3.5236		1.8556	3.5137
H9	3.5060	2.1252	1.0869	2.6835	3.7434	4.1361	4.1361	1.8556		2.3182
H10	3.1940	1.9135	2.4387	0.9638	4.0304	3.5066	3.5066	3.5137	2.3182

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.386	C1	C2	O4	110.722
C2	C1	H5	111.025	C2	C1	H6	110.164
C2	C1	H7	110.164	C2	C3	H8	120.404
C2	C3	H9	122.025	C2	O4	H10	109.419
C3	C2	O4	123.892	H5	C1	H6	109.041
H5	C1	H7	109.041	H6	C1	H7	107.320
H8	C3	H9	117.571

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

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

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	-0.520
2	C	0.181
3	C	-0.388
4	O	-0.474
5	H	0.175
6	H	0.190
7	H	0.190
8	H	0.158
9	H	0.135
10	H	0.353

	x	y	z	Total
	-0.008	0.577	0.000	0.577
CHELPG
AIM
ESP

	x	y	z
x	5.980	0.456	0.000
y	0.456	7.779	0.000
z	0.000	0.000	4.636

<r²>	80.510
(<r²>)^1/2	8.973

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

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

States and conformations

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