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	hartrees
Energy at 0K	-209.035563
Energy at 298.15K	-209.041819
HF Energy	-209.035563
Nuclear repulsion energy	121.113948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3610	3569	35.72
2	A'	3434	3395	4.71
3	A'	3081	3046	8.68
4	A'	2981	2948	5.74
5	A'	1676	1657	224.37
6	A'	1430	1414	24.52
7	A'	1384	1369	58.32
8	A'	1334	1319	0.61
9	A'	1214	1201	83.64
10	A'	1064	1052	161.12
11	A'	976	965	46.59
12	A'	851	842	1.88
13	A'	532	526	36.67
14	A'	411	407	1.90
15	A"	3042	3008	3.98
16	A"	1419	1403	9.08
17	A"	1025	1013	4.81
18	A"	810	801	21.55
19	A"	618	611	108.65
20	A"	512	506	16.62
21	A"	119	117	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.130	0.000
C2	0.951	-1.033	0.000
N3	0.244	1.383	0.000
O4	-1.297	-0.292	0.000
H5	1.990	-0.689	0.000
H6	0.776	-1.662	0.884
H7	0.776	-1.662	-0.884
H8	1.251	1.564	0.000
H9	-1.835	0.525	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5016	1.2768	1.3635	2.1523	2.1432	2.1432	1.9035	1.8773
C2	1.5016		2.5168	2.3663	1.0948	1.0989	1.0989	2.6141	3.1917
N3	1.2768	2.5168		2.2759	2.7099	3.2148	3.2148	1.0232	2.2495
O4	1.3635	2.3663	2.2759		3.3109	2.6371	2.6371	3.1523	0.9784
H5	2.1523	1.0948	2.7099	3.3109		1.7892	1.7892	2.3717	4.0136
H6	2.1432	1.0989	3.2148	2.6371	1.7892		1.7677	3.3785	3.5189
H7	2.1432	1.0989	3.2148	2.6371	1.7892	1.7677		3.3785	3.5189
H8	1.9035	2.6141	1.0232	3.1523	2.3717	3.3785	3.3785		3.2568
H9	1.8773	3.1917	2.2495	0.9784	4.0136	3.5189	3.5189	3.2568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.014	C1	C2	H6	110.039
C1	C2	H7	110.039	C1	N3	H8	111.228
C1	O4	H9	105.383	C2	C1	N3	129.690
C2	C1	O4	111.268	N3	C1	O4	119.042
H5	C2	H6	109.289	H5	C2	H7	109.289
H6	C2	H7	107.082

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

using model chemistry: PBEPBEultrafine/aug-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	0.393
2	C	-0.459
3	N	-0.511
4	O	-0.309
5	H	0.235
6	H	0.201
7	H	0.201
8	H	0.066
9	H	0.183

	x	y	z	Total
	1.115	-1.131	0.000	1.588
CHELPG
AIM
ESP

	x	y	z
x	6.714	0.029	0.000
y	0.029	7.379	0.000
z	0.000	0.000	4.701

<r²>	75.667
(<r²>)^1/2	8.699

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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