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	hartrees
Energy at 0K	-209.124774
Energy at 298.15K	-209.131117
HF Energy	-209.124774
Nuclear repulsion energy	121.692084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3785	3627	42.88
2	A'	3553	3406	1.01
3	A'	3177	3044	11.35
4	A'	3070	2942	5.21
5	A'	1774	1701	226.18
6	A'	1493	1431	27.89
7	A'	1460	1400	73.87
8	A'	1392	1334	0.26
9	A'	1269	1217	102.02
10	A'	1115	1068	178.54
11	A'	1016	974	27.13
12	A'	883	847	2.37
13	A'	551	528	42.13
14	A'	424	406	1.98
15	A"	3146	3015	5.79
16	A"	1479	1417	8.37
17	A"	1069	1024	11.27
18	A"	845	810	21.15
19	A"	642	615	145.31
20	A"	524	502	18.15
21	A"	123	118	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.920	-1.055	0.000
N3	0.277	1.373	0.000
O4	-1.294	-0.258	0.000
H5	1.966	-0.745	0.000
H6	0.728	-1.675	0.881
H7	0.728	-1.675	-0.881
H8	1.283	1.521	0.000
H9	-1.810	0.563	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5019	1.2712	1.3516	2.1529	2.1377	2.1377	1.8910	1.8608
C2	1.5019		2.5116	2.3535	1.0909	1.0941	1.0941	2.6013	3.1740
N3	1.2712	2.5116		2.2643	2.7091	3.2041	3.2041	1.0176	2.2383
O4	1.3516	2.3535	2.2643		3.2965	2.6213	2.6213	3.1318	0.9700
H5	2.1529	1.0909	2.7091	3.2965		1.7816	1.7816	2.3664	3.9965
H6	2.1377	1.0941	3.2041	2.6213	1.7816		1.7619	3.3609	3.4965
H7	2.1377	1.0941	3.2041	2.6213	1.7816	1.7619		3.3609	3.4965
H8	1.8910	2.6013	1.0176	3.1318	2.3664	3.3609	3.3609		3.2383
H9	1.8608	3.1740	2.2383	0.9700	3.9965	3.4965	3.4965	3.2383

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.278	C1	C2	H6	109.865
C1	C2	H7	109.865	C1	N3	H8	110.939
C1	O4	H9	105.366	C2	C1	N3	129.642
C2	C1	O4	111.017	N3	C1	O4	119.341
H5	C2	H6	109.247	H5	C2	H7	109.247
H6	C2	H7	107.249

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

using model chemistry: B3PW91/6-31G**

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	-0.436
3	N	-0.596
4	O	-0.502
5	H	0.141
6	H	0.168
7	H	0.168
8	H	0.244
9	H	0.338

	x	y	z	Total
	1.062	-1.033	0.000	1.481
CHELPG
AIM
ESP

	x	y	z
x	5.099	0.247	0.000
y	0.247	5.657	0.000
z	0.000	0.000	2.962

<r²>	74.492
(<r²>)^1/2	8.631

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

using model chemistry: B3PW91/6-31G**

States and conformations

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