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	hartrees
Energy at 0K	-193.123933
Energy at 298.15K	-193.130334
HF Energy	-193.123933
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3902	3732	34.12
2	A'	3264	3122	9.51
3	A'	3163	3025	4.24
4	A'	3160	3022	16.10
5	A'	3055	2922	17.20
6	A'	1752	1676	170.19
7	A'	1493	1428	7.89
8	A'	1461	1398	1.55
9	A'	1427	1365	52.07
10	A'	1381	1320	7.07
11	A'	1226	1172	160.13
12	A'	1033	988	29.73
13	A'	991	948	8.44
14	A'	878	840	4.34
15	A'	493	472	19.35
16	A'	419	401	1.78
17	A"	3121	2985	14.51
18	A"	1473	1409	10.14
19	A"	1076	1029	1.04
20	A"	823	787	82.26
21	A"	727	695	0.42
22	A"	515	492	0.01
23	A"	447	427	115.74
24	A"	142	136	1.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.869	-1.119	0.000
C2	0.000	0.097	0.000
C3	0.443	1.353	0.000
O4	-1.316	-0.249	0.000
H5	1.924	-0.849	0.000
H6	0.655	-1.729	0.882
H7	0.655	-1.729	-0.882
H8	1.504	1.561	0.000
H9	-0.236	2.200	0.000
H10	-1.847	0.550	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4947	2.5091	2.3515	1.0895	1.0933	1.0933	2.7539	3.4987	3.1876
C2	1.4947		1.3322	1.3603	2.1445	2.1309	2.1309	2.0983	2.1166	1.9014
C3	2.5091	1.3322		2.3789	2.6548	3.2132	3.2132	1.0808	1.0855	2.4264
O4	2.3515	1.3603	2.3789		3.2952	2.6173	2.6173	3.3498	2.6765	0.9593
H5	1.0895	2.1445	2.6548	3.2952		1.7786	1.7786	2.4465	3.7376	4.0224
H6	1.0933	2.1309	3.2132	2.6173	1.7786		1.7635	3.5100	4.1245	3.4969
H7	1.0933	2.1309	3.2132	2.6173	1.7786	1.7635		3.5100	4.1245	3.4969
H8	2.7539	2.0983	1.0808	3.3498	2.4465	3.5100	3.5100		1.8536	3.4993
H9	3.4987	2.1166	1.0855	2.6765	3.7376	4.1245	4.1245	1.8536		2.3059
H10	3.1876	1.9014	2.4264	0.9593	4.0224	3.4969	3.4969	3.4993	2.3059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.045	C1	C2	O4	110.814
C2	C1	H5	111.204	C2	C1	H6	109.876
C2	C1	H7	109.876	C2	C3	H8	120.461
C2	C3	H9	121.866	C2	O4	H10	108.890
C3	C2	O4	124.141	H5	C1	H6	109.147
H5	C1	H7	109.147	H6	C1	H7	107.511
H8	C3	H9	117.672

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

using model chemistry: wB97X-D/6-311G**

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	-0.284
2	C	0.088
3	C	-0.316
4	O	-0.357
5	H	0.124
6	H	0.136
7	H	0.136
8	H	0.118
9	H	0.102
10	H	0.253

	x	y	z	Total
	-0.094	0.540	0.000	0.548
CHELPG
AIM
ESP

	x	y	z
x	5.695	0.325	0.000
y	0.325	7.337	0.000
z	0.000	0.000	3.686

<r²>	80.009
(<r²>)^1/2	8.945

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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