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	hartrees
Energy at 0K	-192.016493
Energy at 298.15K	-192.023160
HF Energy	-192.016493
Nuclear repulsion energy	121.571011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4155	3758	64.70
2	A'	3383	3060	11.14
3	A'	3286	2972	5.24
4	A'	3265	2954	21.49
5	A'	3171	2869	22.97
6	A'	1847	1671	218.09
7	A'	1608	1455	6.06
8	A'	1577	1426	2.09
9	A'	1535	1389	46.64
10	A'	1464	1324	28.50
11	A'	1308	1184	150.81
12	A'	1113	1007	40.54
13	A'	1064	963	18.62
14	A'	913	826	5.05
15	A'	519	470	19.11
16	A'	438	397	2.19
17	A"	3221	2914	18.79
18	A"	1591	1439	6.76
19	A"	1167	1056	0.05
20	A"	939	849	85.07
21	A"	794	718	0.54
22	A"	559	505	1.71
23	A"	434	393	112.10
24	A"	208	188	1.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.879	-1.109	0.000
C2	0.000	0.099	0.000
C3	0.422	1.349	0.000
O4	-1.303	-0.254	0.000
H5	1.922	-0.829	0.000
H6	0.672	-1.714	0.874
H7	0.672	-1.714	-0.874
H8	1.469	1.569	0.000
H9	-0.263	2.178	0.000
H10	-1.856	0.507	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4938	2.5002	2.3438	1.0794	1.0836	1.0836	2.7423	3.4791	3.1772
C2	1.4938		1.3197	1.3500	2.1344	2.1223	2.1223	2.0788	2.0953	1.9007
C3	2.5002	1.3197		2.3550	2.6452	3.1958	3.1958	1.0702	1.0748	2.4291
O4	2.3438	1.3500	2.3550		3.2759	2.6075	2.6075	3.3182	2.6447	0.9409
H5	1.0794	2.1344	2.6452	3.2759		1.7633	1.7633	2.4412	3.7170	4.0078
H6	1.0836	2.1223	3.1958	2.6075	1.7633		1.7486	3.4904	4.0972	3.4775
H7	1.0836	2.1223	3.1958	2.6075	1.7633	1.7486		3.4904	4.0972	3.4775
H8	2.7423	2.0788	1.0702	3.3182	2.4412	3.4904	3.4904		1.8358	3.4913
H9	3.4791	2.0953	1.0748	2.6447	3.7170	4.0972	4.0972	1.8358		2.3088
H10	3.1772	1.9007	2.4291	0.9409	4.0078	3.4775	3.4775	3.4913	2.3088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.290	C1	C2	O4	110.911
C2	C1	H5	111.069	C2	C1	H6	109.840
C2	C1	H7	109.840	C2	C3	H8	120.519
C2	C3	H9	121.772	C2	O4	H10	110.875
C3	C2	O4	123.798	H5	C1	H6	109.220
H5	C1	H7	109.220	H6	C1	H7	107.580
H8	C3	H9	117.709

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

using model chemistry: HF/daug-cc-pVTZ

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	-0.724
2	C	1.588
3	C	-2.097
4	O	-1.326
5	H	0.323
6	H	0.458
7	H	0.458
8	H	0.184
9	H	1.103
10	H	0.033

	x	y	z	Total
	0.022	0.527	0.000	0.527
CHELPG
AIM
ESP

	x	y	z
x	6.105	0.315	0.000
y	0.315	7.765	0.000
z	0.000	0.000	4.956

<r²>	79.511
(<r²>)^1/2	8.917

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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