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	hartrees
Energy at 0K	-193.078038
Energy at 298.15K	-193.084472
HF Energy	-193.078038
Nuclear repulsion energy	120.960344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3833	3675	18.98
2	A'	3269	3133	12.58
3	A'	3175	3043	17.22
4	A'	3168	3036	7.91
5	A'	3069	2942	19.61
6	A'	1754	1682	161.25
7	A'	1510	1447	9.33
8	A'	1470	1409	1.18
9	A'	1431	1372	49.99
10	A'	1384	1327	6.34
11	A'	1232	1181	167.98
12	A'	1033	990	31.17
13	A'	990	949	7.52
14	A'	882	846	4.17
15	A'	480	460	20.50
16	A'	407	390	1.64
17	A"	3130	3000	17.01
18	A"	1489	1427	10.40
19	A"	1080	1035	0.81
20	A"	801	768	86.87
21	A"	734	704	2.85
22	A"	509	488	0.69
23	A"	463	444	127.55
24	A"	182	175	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.882	-1.102	0.000
C2	0.000	0.096	0.000
C3	0.421	1.359	0.000
O4	-1.308	-0.271	0.000
H5	1.932	-0.820	0.000
H6	0.680	-1.717	0.878
H7	0.680	-1.717	-0.878
H8	1.476	1.589	0.000
H9	-0.269	2.196	0.000
H10	-1.859	0.516	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4880	2.5034	2.3425	1.0871	1.0912	1.0912	2.7555	3.4924	3.1827
C2	1.4880		1.3309	1.3584	2.1383	2.1265	2.1265	2.0991	2.1163	1.9053
C3	2.5034	1.3309		2.3761	2.6512	3.2092	3.2092	1.0794	1.0844	2.4306
O4	2.3425	1.3584	2.3761		3.2862	2.6105	2.6105	3.3479	2.6765	0.9605
H5	1.0871	2.1383	2.6512	3.2862		1.7731	1.7731	2.4517	3.7330	4.0192
H6	1.0912	2.1265	3.2092	2.6105	1.7731		1.7564	3.5120	4.1206	3.4932
H7	1.0912	2.1265	3.2092	2.6105	1.7731	1.7564		3.5120	4.1206	3.4932
H8	2.7555	2.0991	1.0794	3.3479	2.4517	3.5120	3.5120		1.8468	3.5027
H9	3.4924	2.1163	1.0844	2.6765	3.7330	4.1206	4.1206	1.8468		2.3127
H10	3.1827	1.9053	2.4306	0.9605	4.0192	3.4932	3.4932	3.5027	2.3127

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.178	C1	C2	O4	110.685
C2	C1	H5	111.333	C2	C1	H6	110.126
C2	C1	H7	110.126	C2	C3	H8	120.767
C2	C3	H9	122.045	C2	O4	H10	109.298
C3	C2	O4	124.137	H5	C1	H6	108.981
H5	C1	H7	108.981	H6	C1	H7	107.189
H8	C3	H9	117.188

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

using model chemistry: B1B95/6-311G*

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	-0.675
2	C	0.264
3	C	-0.567
4	O	-0.545
5	H	0.230
6	H	0.239
7	H	0.239
8	H	0.215
9	H	0.202
10	H	0.400

	x	y	z	Total
	-0.134	0.646	0.000	0.660
CHELPG
AIM
ESP

	x	y	z
x	5.627	0.280	0.000
y	0.280	7.269	0.000
z	0.000	0.000	3.567

<r²>	79.796
(<r²>)^1/2	8.933

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

using model chemistry: B1B95/6-311G*

States and conformations

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