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	hartrees
Energy at 0K	-193.072888
Energy at 298.15K	-193.079292
HF Energy	-193.072888
Nuclear repulsion energy	120.266684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3796	3663	30.74
2	A'	3269	3155	7.67
3	A'	3172	3061	9.97
4	A'	3160	3049	5.21
5	A'	3050	2943	18.31
6	A'	1741	1680	155.01
7	A'	1459	1408	6.95
8	A'	1436	1386	4.20
9	A'	1399	1350	50.18
10	A'	1359	1312	2.17
11	A'	1212	1170	148.09
12	A'	1012	976	25.54
13	A'	972	938	5.66
14	A'	876	846	3.96
15	A'	475	458	18.52
16	A'	407	393	1.44
17	A"	3119	3010	10.68
18	A"	1439	1389	8.62
19	A"	1056	1019	1.30
20	A"	789	762	66.51
21	A"	723	697	1.11
22	A"	510	492	0.41
23	A"	455	439	104.72
24	A"	179	173	1.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.862	-1.126	0.000
C2	0.000	0.095	0.000
C3	0.454	1.357	0.000
O4	-1.321	-0.244	0.000
H5	1.927	-0.862	0.000
H6	0.644	-1.744	0.886
H7	0.644	-1.744	-0.886
H8	1.524	1.561	0.000
H9	-0.227	2.213	0.000
H10	-1.841	0.573	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4942	2.5161	2.3539	1.0970	1.1020	1.1020	2.7672	3.5116	3.1918
C2	1.4942		1.3413	1.3635	2.1512	2.1407	2.1407	2.1148	2.1299	1.9016
C3	2.5161	1.3413		2.3902	2.6633	3.2311	3.2311	1.0895	1.0938	2.4251
O4	2.3539	1.3635	2.3902		3.3057	2.6263	2.6263	3.3692	2.6889	0.9680
H5	1.0970	2.1512	2.6633	3.3057		1.7909	1.7909	2.4562	3.7541	4.0312
H6	1.1020	2.1407	3.2311	2.6263	1.7909		1.7715	3.5333	4.1476	3.5111
H7	1.1020	2.1407	3.2311	2.6263	1.7909	1.7715		3.5333	4.1476	3.5111
H8	2.7672	2.1148	1.0895	3.3692	2.4562	3.5333	3.5333		1.8689	3.5070
H9	3.5116	2.1299	1.0938	2.6889	3.7541	4.1476	4.1476	1.8689		2.3006
H10	3.1918	1.9016	2.4251	0.9680	4.0312	3.5111	3.5111	3.5070	2.3006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.996	C1	C2	O4	110.831
C2	C1	H5	111.311	C2	C1	H6	110.170
C2	C1	H7	110.170	C2	C3	H8	120.571
C2	C3	H9	121.683	C2	O4	H10	108.096
C3	C2	O4	124.173	H5	C1	H6	109.052
H5	C1	H7	109.052	H6	C1	H7	106.976
H8	C3	H9	117.747

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.016
2	C	-0.078
3	C	-0.093
4	O	-0.198
5	H	0.048
6	H	0.063
7	H	0.063
8	H	0.037
9	H	0.020
10	H	0.154

	x	y	z	Total
	-0.195	0.419	0.000	0.462
CHELPG
AIM
ESP

	x	y	z
x	5.707	0.255	0.000
y	0.255	7.286	0.000
z	0.000	0.000	3.362

<r²>	80.339
(<r²>)^1/2	8.963

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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