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	hartrees
Energy at 0K	-208.029008
Energy at 298.15K	-208.035295
HF Energy	-208.029008
Nuclear repulsion energy	120.392084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3464	3343	9.27
2	A'	3380	3262	2.00
3	A'	3157	3046	11.55
4	A'	3069	2962	4.13
5	A'	1736	1675	138.74
6	A'	1542	1488	34.11
7	A'	1457	1405	41.85
8	A'	1428	1378	18.74
9	A'	1241	1197	101.32
10	A'	1084	1046	126.81
11	A'	1005	969	121.81
12	A'	841	812	1.15
13	A'	537	518	39.78
14	A'	403	388	2.96
15	A"	3125	3015	6.20
16	A"	1540	1486	8.94
17	A"	1112	1073	13.83
18	A"	850	820	32.31
19	A"	653	631	159.22
20	A"	521	503	22.71
21	A"	105	101	1.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.140	0.000
C2	1.045	-0.950	0.000
N3	0.116	1.406	0.000
O4	-1.266	-0.421	0.000
H5	2.052	-0.529	0.000
H6	0.911	-1.584	0.883
H7	0.911	-1.584	-0.883
H8	1.087	1.748	0.000
H9	-1.911	0.341	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5102	1.2715	1.3851	2.1582	2.1402	2.1402	1.9409	1.9216
C2	1.5102		2.5331	2.3712	1.0915	1.0948	1.0948	2.6984	3.2258
N3	1.2715	2.5331		2.2911	2.7374	3.2172	3.2172	1.0298	2.2897
O4	1.3851	2.3712	2.2911		3.3200	2.6217	2.6217	3.2005	0.9981
H5	2.1582	1.0915	2.7374	3.3200		1.7868	1.7868	2.4727	4.0573
H6	2.1402	1.0948	3.2172	2.6217	1.7868		1.7662	3.4508	3.5283
H7	2.1402	1.0948	3.2172	2.6217	1.7868	1.7662		3.4508	3.5283
H8	1.9409	2.6984	1.0298	3.2005	2.4727	3.4508	3.4508		3.3120
H9	1.9216	3.2258	2.2897	0.9981	4.0573	3.5283	3.5283	3.3120

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.081	C1	C2	H6	109.451
C1	C2	H7	109.451	C1	N3	H8	114.595
C1	O4	H9	106.339	C2	C1	N3	130.990
C2	C1	O4	109.893	N3	C1	O4	119.117
H5	C2	H6	109.626	H5	C2	H7	109.626
H6	C2	H7	107.533

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

using model chemistry: B3LYPultrafine/3-21G

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	0.513
2	C	-0.602
3	N	-0.623
4	O	-0.557
5	H	0.196
6	H	0.230
7	H	0.230
8	H	0.252
9	H	0.359

	x	y	z	Total
	1.345	-0.491	0.000	1.432
CHELPG
AIM
ESP

	x	y	z
x	4.780	0.250	0.000
y	0.250	5.237	0.000
z	0.000	0.000	2.371

<r²>	75.794
(<r²>)^1/2	8.706

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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