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	hartrees
Energy at 0K	-192.694520
Energy at 298.15K	-192.700960
HF Energy	-191.959449
Nuclear repulsion energy	120.504489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3885	3681	30.62
2	A'	3303	3129	6.13
3	A'	3202	3034	2.82
4	A'	3195	3027	11.91
5	A'	3091	2928	12.30
6	A'	1766	1673	116.77
7	A'	1523	1442	5.55
8	A'	1486	1408	0.41
9	A'	1444	1368	36.02
10	A'	1402	1328	3.64
11	A'	1242	1177	142.29
12	A'	1043	988	26.87
13	A'	999	947	7.60
14	A'	878	832	5.44
15	A'	482	456	17.99
16	A'	405	384	1.31
17	A"	3158	2992	10.64
18	A"	1503	1424	6.01
19	A"	1087	1030	0.49
20	A"	835	791	58.36
21	A"	746	707	1.67
22	A"	511	484	0.72
23	A"	435	412	106.25
24	A"	184	174	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.888	-1.107	0.000
C2	0.000	0.099	0.000
C3	0.421	1.366	0.000
O4	-1.314	-0.275	0.000
H5	1.939	-0.819	0.000
H6	0.685	-1.721	0.881
H7	0.685	-1.721	-0.881
H8	1.477	1.591	0.000
H9	-0.271	2.201	0.000
H10	-1.853	0.520	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4979	2.5166	2.3542	1.0896	1.0931	1.0931	2.7616	3.5046	3.1872
C2	1.4979		1.3346	1.3665	2.1449	2.1354	2.1354	2.0992	2.1186	1.8999
C3	2.5166	1.3346		2.3879	2.6599	3.2213	3.2213	1.0799	1.0839	2.4259
O4	2.3542	1.3665	2.3879		3.2980	2.6200	2.6200	3.3574	2.6863	0.9598
H5	1.0896	2.1449	2.6599	3.2980		1.7787	1.7787	2.4534	3.7411	4.0207
H6	1.0931	2.1354	3.2213	2.6200	1.7787		1.7621	3.5180	4.1316	3.4982
H7	1.0931	2.1354	3.2213	2.6200	1.7787	1.7621		3.5180	4.1316	3.4982
H8	2.7616	2.0992	1.0799	3.3574	2.4534	3.5180	3.5180		1.8509	3.4979
H9	3.5046	2.1186	1.0839	2.6863	3.7411	4.1316	4.1316	1.8509		2.3083
H10	3.1872	1.8999	2.4259	0.9598	4.0207	3.4982	3.4982	3.4979	2.3083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.265	C1	C2	O4	110.466
C2	C1	H5	111.000	C2	C1	H6	110.021
C2	C1	H7	110.021	C2	C3	H8	120.417
C2	C3	H9	121.982	C2	O4	H10	108.242
C3	C2	O4	124.269	H5	C1	H6	109.155
H5	C1	H7	109.155	H6	C1	H7	107.410
H8	C3	H9	117.600

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

using model chemistry: QCISD/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: QCISD/6-31G(2df,p)

States and conformations

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