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	hartrees
Energy at 0K	-209.019456
Energy at 298.15K	-209.025827
HF Energy	-209.019456
Nuclear repulsion energy	122.103742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3775	3623	32.81
2	A'	3561	3417	1.59
3	A'	3169	3041	15.20
4	A'	3071	2947	6.77
5	A'	1780	1708	244.51
6	A'	1500	1439	27.95
7	A'	1464	1405	69.40
8	A'	1395	1338	0.15
9	A'	1298	1246	116.65
10	A'	1119	1073	189.00
11	A'	1023	981	30.98
12	A'	890	854	2.20
13	A'	556	534	45.06
14	A'	425	408	2.10
15	A"	3140	3013	8.21
16	A"	1485	1425	11.46
17	A"	1078	1034	10.73
18	A"	854	820	21.39
19	A"	661	634	164.82
20	A"	530	508	16.44
21	A"	119	114	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.923	-1.045	0.000
N3	0.268	1.368	0.000
O4	-1.287	-0.264	0.000
H5	1.968	-0.735	0.000
H6	0.734	-1.666	0.879
H7	0.734	-1.666	-0.879
H8	1.268	1.535	0.000
H9	-1.816	0.545	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4961	1.2651	1.3469	2.1500	2.1316	2.1316	1.8911	1.8621
C2	1.4961		2.5012	2.3447	1.0896	1.0927	1.0927	2.6030	3.1671
N3	1.2651	2.5012		2.2544	2.7042	3.1935	3.1935	1.0145	2.2402
O4	1.3469	2.3447	2.2544		3.2889	2.6122	2.6122	3.1252	0.9660
H5	2.1500	1.0896	2.7042	3.2889		1.7785	1.7785	2.3746	3.9939
H6	2.1316	1.0927	3.1935	2.6122	1.7785		1.7579	3.3621	3.4872
H7	2.1316	1.0927	3.1935	2.6122	1.7785	1.7579		3.3621	3.4872
H8	1.8911	2.6030	1.0145	3.1252	2.3746	3.3621	3.3621		3.2390
H9	1.8621	3.1671	2.2402	0.9660	3.9939	3.4872	3.4872	3.2390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.535	C1	C2	H6	109.877
C1	C2	H7	109.877	C1	N3	H8	111.645
C1	O4	H9	106.062	C2	C1	N3	129.686
C2	C1	O4	111.015	N3	C1	O4	119.299
H5	C2	H6	109.167	H5	C2	H7	109.167
H6	C2	H7	107.109

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

using model chemistry: HSEh1PBE/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	0.359
2	C	-0.706
3	N	-0.578
4	O	-0.511
5	H	0.232
6	H	0.255
7	H	0.255
8	H	0.288
9	H	0.406

	x	y	z	Total
	1.148	-0.956	0.000	1.494
CHELPG
AIM
ESP

	x	y	z
x	5.208	0.169	0.000
y	0.169	5.842	0.000
z	0.000	0.000	3.209

<r²>	74.390
(<r²>)^1/2	8.625

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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