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	hartrees
Energy at 0K	-192.608139
Energy at 298.15K	-192.614538
HF Energy	-191.965021
Nuclear repulsion energy	119.602082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3795	3678	37.41
2	A'	3309	3208	6.33
3	A'	3196	3098	2.15
4	A'	3195	3096	11.88
5	A'	3075	2980	14.22
6	A'	1721	1668	120.50
7	A'	1483	1438	7.23
8	A'	1453	1409	0.67
9	A'	1401	1358	42.33
10	A'	1352	1310	10.41
11	A'	1208	1171	135.92
12	A'	1017	985	31.46
13	A'	970	940	10.04
14	A'	868	841	10.62
15	A'	473	459	17.46
16	A'	405	392	1.41
17	A"	3159	3061	8.39
18	A"	1464	1419	7.51
19	A"	1058	1026	0.17
20	A"	806	781	64.06
21	A"	721	699	0.32
22	A"	489	474	4.58
23	A"	440	427	93.21
24	A"	187	182	1.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.946	-1.067	0.000
C2	0.000	0.095	0.000
C3	0.356	1.399	0.000
O4	-1.309	-0.344	0.000
H5	1.986	-0.718	0.000
H6	0.772	-1.692	0.889
H7	0.772	-1.692	-0.889
H8	1.409	1.673	0.000
H9	-0.389	2.198	0.000
H10	-1.893	0.428	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4983	2.5357	2.3673	1.0972	1.1006	1.1006	2.7795	3.5276	3.2084
C2	1.4983		1.3517	1.3803	2.1461	2.1403	2.1403	2.1161	2.1389	1.9221
C3	2.5357	1.3517		2.4104	2.6721	3.2434	3.2434	1.0886	1.0925	2.4496
O4	2.3673	1.3803	2.4104		3.3157	2.6336	2.6336	3.3851	2.7039	0.9686
H5	1.0972	2.1461	2.6721	3.3157		1.7924	1.7924	2.4602	3.7611	4.0448
H6	1.1006	2.1403	3.2434	2.6336	1.7924		1.7779	3.5390	4.1562	3.5197
H7	1.1006	2.1403	3.2434	2.6336	1.7924	1.7779		3.5390	4.1562	3.5197
H8	2.7795	2.1161	1.0886	3.3851	2.4602	3.5390	3.5390		1.8732	3.5294
H9	3.5276	2.1389	1.0925	2.7039	3.7611	4.1562	4.1562	1.8732		2.3231
H10	3.2084	1.9221	2.4496	0.9686	4.0448	3.5197	3.5197	3.5294	2.3231

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.591	C1	C2	O4	110.578
C2	C1	H5	110.602	C2	C1	H6	109.935
C2	C1	H7	109.935	C2	C3	H8	119.871
C2	C3	H9	121.753	C2	O4	H10	108.553
C3	C2	O4	123.831	H5	C1	H6	109.283
H5	C1	H7	109.283	H6	C1	H7	107.749
H8	C3	H9	118.376

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

using model chemistry: MP2=FULL/aug-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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All results from a given calculation for C3H6O (Acetone enol)

using model chemistry: MP2=FULL/aug-cc-pVDZ

States and conformations

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