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	hartrees
Energy at 0K	-39.259763
Energy at 298.15K	-39.266311
HF Energy	-39.259763
Nuclear repulsion energy	68.660592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4111	3691	90.42
2	A'	3806	3418	3.07
3	A'	3339	2998	37.02
4	A'	3248	2917	17.75
5	A'	1911	1716	378.45
6	A'	1614	1449	21.95
7	A'	1583	1422	82.82
8	A'	1507	1353	15.46
9	A'	1396	1253	102.22
10	A'	1214	1090	217.43
11	A'	1111	997	36.30
12	A'	934	839	0.05
13	A'	584	524	48.63
14	A'	445	399	1.34
15	A"	3321	2982	25.26
16	A"	1604	1440	6.53
17	A"	1171	1052	8.75
18	A"	924	830	38.22
19	A"	661	593	151.30
20	A"	559	502	50.94
21	A"	154	138	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.137	0.000
C2	0.891	-1.093	0.000
N3	0.326	1.361	0.000
O4	-1.303	-0.208	0.000
H5	1.942	-0.812	0.000
H6	0.672	-1.695	0.882
H7	0.672	-1.695	-0.882
H8	1.326	1.466	0.000
H9	-1.810	0.601	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5183	1.2670	1.3479	2.1609	2.1409	2.1409	1.8772	1.8683
C2	1.5183		2.5183	2.3655	1.0878	1.0896	1.0896	2.5953	3.1878
N3	1.2670	2.5183		2.2615	2.7082	3.1995	3.1995	1.0057	2.2664
O4	1.3479	2.3655	2.2615		3.3003	2.6247	2.6247	3.1164	0.9547
H5	2.1609	1.0878	2.7082	3.3003		1.7799	1.7799	2.3594	4.0086
H6	2.1409	1.0896	3.1995	2.6247	1.7799		1.7630	3.3457	3.4940
H7	2.1409	1.0896	3.1995	2.6247	1.7799	1.7630		3.3457	3.4940
H8	1.8772	2.5953	1.0057	3.1164	2.3594	3.3457	3.3457		3.2525
H9	1.8683	3.1878	2.2664	0.9547	4.0086	3.4940	3.4940	3.2525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.950	C1	C2	H6	109.254
C1	C2	H7	109.254	C1	N3	H8	110.851
C1	O4	H9	107.235	C2	C1	N3	129.196
C2	C1	O4	111.099	N3	C1	O4	119.705
H5	C2	H6	109.664	H5	C2	H7	109.664
H6	C2	H7	108.001

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

using model chemistry: HF/CEP-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	-0.182
2	C	-0.260
3	N	-0.214
4	O	-0.474
5	H	0.114
6	H	0.132
7	H	0.132
8	H	0.287
9	H	0.464

	x	y	z	Total
	1.271	-1.293	0.000	1.813
CHELPG
AIM
ESP

	x	y	z
x	4.611	0.284	0.000
y	0.284	5.456	0.000
z	0.000	0.000	3.118

<r²>	63.641
(<r²>)^1/2	7.978

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

using model chemistry: HF/CEP-31G*

States and conformations

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