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	hartrees
Energy at 0K	-193.074165
Energy at 298.15K	-193.080624
HF Energy	-192.806832
Nuclear repulsion energy	120.700195

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3811	3657	35.95
2	A'	3266	3133	6.86
3	A'	3172	3043	3.84
4	A'	3158	3030	12.20
5	A'	3060	2936	15.99
6	A'	1720	1651	147.70
7	A'	1508	1446	9.27
8	A'	1467	1408	2.08
9	A'	1424	1366	29.71
10	A'	1364	1309	21.19
11	A'	1208	1159	135.65
12	A'	1031	989	35.59
13	A'	988	948	17.01
14	A'	868	833	6.88
15	A'	482	463	17.55
16	A'	412	395	1.47
17	A"	3115	2989	9.77
18	A"	1491	1431	7.66
19	A"	1083	1039	0.00
20	A"	831	797	67.51
21	A"	734	704	0.26
22	A"	511	490	1.74
23	A"	436	418	97.04
24	A"	192	184	1.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.939	-1.060	0.000
C2	0.000	0.096	0.000
C3	0.354	1.381	0.000
O4	-1.299	-0.335	0.000
H5	1.970	-0.720	0.000
H6	0.768	-1.681	0.878
H7	0.768	-1.681	-0.878
H8	1.394	1.658	0.000
H9	-0.381	2.173	0.000
H10	-1.887	0.427	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4897	2.5103	2.3528	1.0853	1.0894	1.0894	2.7554	3.4922	3.1936
C2	1.4897		1.3326	1.3687	2.1326	2.1265	2.1265	2.0930	2.1113	1.9156
C3	2.5103	1.3326		2.3826	2.6510	3.2129	3.2129	1.0762	1.0804	2.4352
O4	2.3528	1.3687	2.3826		3.2917	2.6188	2.6188	3.3499	2.6705	0.9625
H5	1.0853	2.1326	2.6510	3.2917		1.7718	1.7718	2.4468	3.7281	4.0240
H6	1.0894	2.1265	3.2129	2.6188	1.7718		1.7563	3.5090	4.1169	3.5025
H7	1.0894	2.1265	3.2129	2.6188	1.7718	1.7563		3.5090	4.1169	3.5025
H8	2.7554	2.0930	1.0762	3.3499	2.4468	3.5090	3.5090		1.8483	3.5038
H9	3.4922	2.1113	1.0804	2.6705	3.7281	4.1169	4.1169	1.8483		2.3052
H10	3.1936	1.9156	2.4352	0.9625	4.0240	3.5025	3.5025	3.5038	2.3052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.513	C1	C2	O4	110.724
C2	C1	H5	110.849	C2	C1	H6	110.112
C2	C1	H7	110.112	C2	C3	H8	120.291
C2	C3	H9	121.731	C2	O4	H10	109.275
C3	C2	O4	123.763	H5	C1	H6	109.127
H5	C1	H7	109.127	H6	C1	H7	107.439
H8	C3	H9	117.978

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

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

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