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	hartrees
Energy at 0K	-192.724452
Energy at 298.15K	-192.730943
HF Energy	-191.959876
Nuclear repulsion energy	120.855894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3895	3667	31.12
2	A'	3318	3124	5.69
3	A'	3215	3027	2.91
4	A'	3210	3022	11.39
5	A'	3105	2924	11.75
6	A'	1779	1675	118.15
7	A'	1536	1446	6.13
8	A'	1495	1408	0.38
9	A'	1455	1370	38.36
10	A'	1412	1329	3.60
11	A'	1248	1175	144.41
12	A'	1054	993	26.68
13	A'	1008	949	7.20
14	A'	887	835	5.48
15	A'	486	457	18.13
16	A'	409	385	1.32
17	A"	3174	2989	9.93
18	A"	1520	1431	6.22
19	A"	1102	1037	0.76
20	A"	843	794	58.39
21	A"	753	709	1.35
22	A"	522	492	0.33
23	A"	441	415	107.92
24	A"	193	182	1.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.874	-1.112	0.000
C2	0.000	0.099	0.000
C3	0.435	1.356	0.000
O4	-1.313	-0.260	0.000
H5	1.925	-0.837	0.000
H6	0.664	-1.723	0.879
H7	0.664	-1.723	-0.879
H8	1.492	1.570	0.000
H9	-0.245	2.198	0.000
H10	-1.847	0.536	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4934	2.5073	2.3467	1.0873	1.0907	1.0907	2.7523	3.4944	3.1811
C2	1.4934		1.3304	1.3611	2.1410	2.1287	2.1287	2.0947	2.1136	1.8981
C3	2.5073	1.3304		2.3807	2.6519	3.2101	3.2101	1.0779	1.0822	2.4248
O4	2.3467	1.3611	2.3807		3.2894	2.6112	2.6112	3.3486	2.6805	0.9588
H5	1.0873	2.1410	2.6519	3.2894		1.7747	1.7747	2.4457	3.7315	4.0147
H6	1.0907	2.1287	3.2101	2.6112	1.7747		1.7586	3.5068	4.1196	3.4897
H7	1.0907	2.1287	3.2101	2.6112	1.7747	1.7586		3.5068	4.1196	3.4897
H8	2.7523	2.0947	1.0779	3.3486	2.4457	3.5068	3.5068		1.8465	3.4948
H9	3.4944	2.1136	1.0822	2.6805	3.7315	4.1196	4.1196	1.8465		2.3086
H10	3.1811	1.8981	2.4248	0.9588	4.0147	3.4897	3.4897	3.4948	2.3086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.118	C1	C2	O4	110.506
C2	C1	H5	111.138	C2	C1	H6	109.946
C2	C1	H7	109.946	C2	C3	H8	120.505
C2	C3	H9	122.008	C2	O4	H10	108.554
C3	C2	O4	124.376	H5	C1	H6	109.141
H5	C1	H7	109.141	H6	C1	H7	107.447
H8	C3	H9	117.487

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

States and conformations

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