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	hartrees
Energy at 0K	-209.288944
Energy at 298.15K	-209.295284
HF Energy	-209.288944
Nuclear repulsion energy	121.776145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3737	3737	51.54
2	A'	3522	3522	6.78
3	A'	3136	3136	10.77
4	A'	3045	3045	5.88
5	A'	1727	1727	251.11
6	A'	1484	1484	24.36
7	A'	1432	1432	56.92
8	A'	1388	1388	7.19
9	A'	1254	1254	86.45
10	A'	1097	1097	164.04
11	A'	1016	1016	62.15
12	A'	867	867	1.39
13	A'	550	550	37.19
14	A'	425	425	1.81
15	A"	3100	3100	5.48
16	A"	1474	1474	8.26
17	A"	1072	1072	5.56
18	A"	842	842	27.08
19	A"	625	625	105.21
20	A"	525	525	28.60
21	A"	129	129	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.932	-1.044	0.000
N3	0.268	1.369	0.000
O4	-1.295	-0.268	0.000
H5	1.969	-0.719	0.000
H6	0.747	-1.663	0.878
H7	0.747	-1.663	-0.878
H8	1.267	1.540	0.000
H9	-1.834	0.536	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5000	1.2657	1.3557	2.1450	2.1334	2.1334	1.8948	1.8782
C2	1.5000		2.5021	2.3584	1.0866	1.0904	1.0904	2.6056	3.1854
N3	1.2657	2.5021		2.2636	2.6932	3.1927	3.1927	1.0141	2.2609
O4	1.3557	2.3584	2.2636		3.2953	2.6247	2.6247	3.1366	0.9682
H5	2.1450	1.0866	2.6932	3.2953		1.7761	1.7761	2.3659	4.0049
H6	2.1334	1.0904	3.1927	2.6247	1.7761		1.7562	3.3621	3.5031
H7	2.1334	1.0904	3.1927	2.6247	1.7761	1.7562		3.3621	3.5031
H8	1.8948	2.6056	1.0141	3.1366	2.3659	3.3621	3.3621		3.2600
H9	1.8782	3.1854	2.2609	0.9682	4.0049	3.5031	3.5031	3.2600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.037	C1	C2	H6	109.876
C1	C2	H7	109.876	C1	N3	H8	111.957
C1	O4	H9	106.653	C2	C1	N3	129.371
C2	C1	O4	111.250	N3	C1	O4	119.380
H5	C2	H6	109.348	H5	C2	H7	109.348
H6	C2	H7	107.274

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

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

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	0.800
2	C	-0.283
3	N	-0.964
4	O	-0.773
5	H	0.211
6	H	0.282
7	H	0.282
8	H	0.195
9	H	0.250

	x	y	z	Total
	1.137	-1.148	0.000	1.616
CHELPG
AIM
ESP

	x	y	z
x	6.347	0.083	0.000
y	0.083	7.036	0.000
z	0.000	0.000	4.543

<r²>	75.075
(<r²>)^1/2	8.665

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

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

States and conformations

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