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	hartrees
Energy at 0K	-209.190576
Energy at 298.15K	-209.196812
HF Energy	-209.190576
Nuclear repulsion energy	120.525308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3598	3584	24.15
2	A'	3395	3382	1.07
3	A'	3056	3044	16.47
4	A'	2969	2957	8.92
5	A'	1667	1661	195.08
6	A'	1450	1445	24.43
7	A'	1387	1381	44.16
8	A'	1348	1342	1.80
9	A'	1230	1226	92.94
10	A'	1062	1058	150.25
11	A'	976	972	69.24
12	A'	832	828	2.24
13	A'	533	531	36.80
14	A'	409	407	1.89
15	A"	3021	3009	10.85
16	A"	1437	1432	9.09
17	A"	1037	1033	5.81
18	A"	811	808	18.99
19	A"	622	619	127.25
20	A"	503	501	12.91
21	A"	114	113	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.135	0.000
C2	0.970	-1.029	0.000
N3	0.225	1.395	0.000
O4	-1.298	-0.312	0.000
H5	2.008	-0.680	0.000
H6	0.799	-1.659	0.885
H7	0.799	-1.659	-0.885
H8	1.232	1.593	0.000
H9	-1.847	0.500	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5154	1.2792	1.3729	2.1673	2.1545	2.1545	1.9080	1.8828
C2	1.5154		2.5356	2.3785	1.0959	1.0995	1.0995	2.6350	3.2050
N3	1.2792	2.5356		2.2873	2.7353	3.2307	3.2307	1.0257	2.2575
O4	1.3729	2.3785	2.2873		3.3267	2.6454	2.6454	3.1663	0.9795
H5	2.1673	1.0959	2.7353	3.3267		1.7900	1.7900	2.4013	4.0318
H6	2.1545	1.0995	3.2307	2.6454	1.7900		1.7701	3.3976	3.5280
H7	2.1545	1.0995	3.2307	2.6454	1.7900	1.7701		3.3976	3.5280
H8	1.9080	2.6350	1.0257	3.1663	2.4013	3.3976	3.3976		3.2671
H9	1.8828	3.2050	2.2575	0.9795	4.0318	3.5280	3.5280	3.2671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.171	C1	C2	H6	109.944
C1	C2	H7	109.944	C1	N3	H8	111.270
C1	O4	H9	105.099	C2	C1	N3	130.084
C2	C1	O4	110.777	N3	C1	O4	119.139
H5	C2	H6	109.238	H5	C2	H7	109.238
H6	C2	H7	107.215

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

using model chemistry: BLYP/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	0.172
2	C	-0.263
3	N	-0.367
4	O	-0.305
5	H	0.105
6	H	0.129
7	H	0.129
8	H	0.162
9	H	0.237

	x	y	z
x	5.749	0.101	0.000
y	0.101	6.208	0.000
z	0.000	0.000	3.398

<r²>	76.105
(<r²>)^1/2	8.724

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

using model chemistry: BLYP/6-311G**

States and conformations

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