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	hartrees
Energy at 0K	-35.543425
Energy at 298.15K	-35.550013
HF Energy	-35.543425
Nuclear repulsion energy	67.225752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4082	3680	38.17
2	A'	3446	3106	30.89
3	A'	3346	3016	11.17
4	A'	3336	3007	47.23
5	A'	3228	2910	39.26
6	A'	1856	1673	171.18
7	A'	1628	1467	16.36
8	A'	1593	1436	1.67
9	A'	1560	1406	27.93
10	A'	1468	1324	36.99
11	A'	1276	1150	172.68
12	A'	1125	1014	47.66
13	A'	1056	952	20.80
14	A'	902	814	15.70
15	A'	495	446	25.07
16	A'	423	382	2.75
17	A"	3304	2978	44.59
18	A"	1612	1453	11.93
19	A"	1196	1078	3.38
20	A"	1000	901	135.17
21	A"	780	704	8.32
22	A"	531	478	2.99
23	A"	432	390	210.21
24	A"	192	173	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	1.035	-0.999	0.000
C2	0.000	0.101	0.000
C3	0.249	1.431	0.000
O4	-1.285	-0.440	0.000
H5	2.040	-0.589	0.000
H6	0.905	-1.628	0.879
H7	0.905	-1.628	-0.879
H8	1.260	1.799	0.000
H9	-0.550	2.162	0.000
H10	-1.986	0.210	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5100	2.5540	2.3863	1.0856	1.0891	1.0891	2.8069	3.5356	3.2542
C2	1.5100		1.3537	1.3940	2.1537	2.1405	2.1405	2.1149	2.1332	1.9894
C3	2.5540	1.3537		2.4196	2.7000	3.2503	3.2503	1.0760	1.0824	2.5474
O4	2.3863	1.3940	2.4196		3.3286	2.6424	2.6424	3.3899	2.7037	0.9561
H5	1.0856	2.1537	2.7000	3.3286		1.7724	1.7724	2.5122	3.7781	4.1052
H6	1.0891	2.1405	3.2503	2.6424	1.7724		1.7585	3.5561	4.1538	3.5374
H7	1.0891	2.1405	3.2503	2.6424	1.7724	1.7585		3.5561	4.1538	3.5374
H8	2.8069	2.1149	1.0760	3.3899	2.5122	3.5561	3.5561		1.8459	3.6148
H9	3.5356	2.1332	1.0824	2.7037	3.7781	4.1538	4.1538	1.8459		2.4238
H10	3.2542	1.9894	2.5474	0.9561	4.1052	3.5374	3.5374	3.6148	2.4238

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.127	C1	C2	O4	110.454
C2	C1	H5	111.094	C2	C1	H6	109.828
C2	C1	H7	109.828	C2	C3	H8	120.589
C2	C3	H9	121.847	C2	O4	H10	114.377
C3	C2	O4	123.419	H5	C1	H6	109.177
H5	C1	H7	109.177	H6	C1	H7	107.666
H8	C3	H9	117.564

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

using model chemistry: HF/CEP-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	-0.372
2	C	0.189
3	C	-0.448
4	O	-0.489
5	H	0.135
6	H	0.128
7	H	0.128
8	H	0.212
9	H	0.127
10	H	0.391

	x	y	z	Total
	0.164	1.009	0.000	1.023
CHELPG
AIM
ESP

	x	y	z
x	4.837	0.252	0.000
y	0.252	7.064	0.000
z	0.000	0.000	3.049

<r²>	70.190
(<r²>)^1/2	8.378

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

using model chemistry: HF/CEP-31G

States and conformations

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