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	hartrees
Energy at 0K	-209.106680
Energy at 298.15K	-209.113045
HF Energy	-209.106680
Nuclear repulsion energy	121.865709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3834	3643	62.04
2	A'	3570	3393	2.95
3	A'	3198	3039	9.28
4	A'	3089	2936	3.26
5	A'	1818	1727	246.71
6	A'	1503	1429	29.24
7	A'	1475	1402	81.04
8	A'	1396	1327	0.25
9	A'	1274	1211	109.03
10	A'	1120	1065	180.84
11	A'	1024	973	23.78
12	A'	898	853	1.83
13	A'	561	533	43.03
14	A'	430	409	2.04
15	A"	3165	3008	4.19
16	A"	1485	1411	7.86
17	A"	1076	1023	11.32
18	A"	857	814	27.61
19	A"	615	584	117.10
20	A"	505	480	49.15
21	A"	139	132	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.134	0.000
C2	0.916	-1.057	0.000
N3	0.283	1.369	0.000
O4	-1.293	-0.254	0.000
H5	1.961	-0.749	0.000
H6	0.715	-1.670	0.881
H7	0.715	-1.670	-0.881
H8	1.290	1.510	0.000
H9	-1.816	0.562	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5027	1.2664	1.3501	2.1513	2.1320	2.1320	1.8864	1.8656
C2	1.5027		2.5068	2.3506	1.0897	1.0926	1.0926	2.5943	3.1755
N3	1.2664	2.5068		2.2622	2.7023	3.1937	3.1937	1.0171	2.2488
O4	1.3501	2.3506	2.2622		3.2921	2.6109	2.6109	3.1283	0.9689
H5	2.1513	1.0897	2.7023	3.2921		1.7829	1.7829	2.3572	3.9985
H6	2.1320	1.0926	3.1937	2.6109	1.7829		1.7627	3.3504	3.4880
H7	2.1320	1.0926	3.1937	2.6109	1.7829	1.7627		3.3504	3.4880
H8	1.8864	2.5943	1.0171	3.1283	2.3572	3.3504	3.3504		3.2478
H9	1.8656	3.1755	2.2488	0.9689	3.9985	3.4880	3.4880	3.2478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.169	C1	C2	H6	109.455
C1	C2	H7	109.455	C1	N3	H8	110.926
C1	O4	H9	105.946	C2	C1	N3	129.516
C2	C1	O4	110.854	N3	C1	O4	119.630
H5	C2	H6	109.573	H5	C2	H7	109.573
H6	C2	H7	107.541

All results from a given calculation for CH₃C(OH)=NH (Ethaninidic acid)

using model chemistry: M06-2X/6-31G**

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	0.473
2	C	-0.405
3	N	-0.593
4	O	-0.529
5	H	0.133
6	H	0.163
7	H	0.163
8	H	0.248
9	H	0.348

	x	y	z	Total
	1.101	-0.998	0.000	1.486
CHELPG
AIM
ESP

	x	y	z
x	4.999	0.285	0.000
y	0.285	5.588	0.000
z	0.000	0.000	2.956

<r²>	74.421
(<r²>)^1/2	8.627

All results from a given calculation for CH3C(OH)=NH (Ethaninidic acid)

using model chemistry: M06-2X/6-31G**

States and conformations

All results from a given calculation for CH₃C(OH)=NH (Ethaninidic acid)