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	hartrees
Energy at 0K	-209.213293
Energy at 298.15K	-209.219631
HF Energy	-209.213293
Nuclear repulsion energy	121.642155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3751	3619	40.58
2	A'	3518	3395	1.46
3	A'	3148	3038	12.39
4	A'	3050	2943	6.03
5	A'	1751	1690	212.60
6	A'	1484	1432	24.68
7	A'	1445	1395	59.76
8	A'	1391	1342	1.18
9	A'	1266	1222	92.80
10	A'	1108	1070	167.75
11	A'	1015	980	36.99
12	A'	871	840	1.97
13	A'	550	531	37.66
14	A'	421	407	1.41
15	A"	3113	3004	7.01
16	A"	1472	1420	6.24
17	A"	1069	1032	8.27
18	A"	847	817	20.76
19	A"	637	615	116.36
20	A"	524	506	18.75
21	A"	121	117	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.134	0.000
C2	0.910	-1.065	0.000
N3	0.294	1.368	0.000
O4	-1.299	-0.244	0.000
H5	1.958	-0.763	0.000
H6	0.713	-1.684	0.880
H7	0.713	-1.684	-0.880
H8	1.302	1.508	0.000
H9	-1.813	0.577	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5050	1.2687	1.3528	2.1536	2.1421	2.1421	1.8926	1.8664
C2	1.5050		2.5095	2.3566	1.0906	1.0943	1.0943	2.6022	3.1797
N3	1.2687	2.5095		2.2664	2.7034	3.2040	3.2040	1.0172	2.2507
O4	1.3528	2.3566	2.2664		3.2981	2.6263	2.6263	3.1356	0.9686
H5	2.1536	1.0906	2.7034	3.2981		1.7816	1.7816	2.3635	4.0019
H6	2.1421	1.0943	3.2040	2.6263	1.7816		1.7608	3.3630	3.5026
H7	2.1421	1.0943	3.2040	2.6263	1.7816	1.7608		3.3630	3.5026
H8	1.8926	2.6022	1.0172	3.1356	2.3635	3.3630	3.3630		3.2508
H9	1.8664	3.1797	2.2507	0.9686	4.0019	3.5026	3.5026	3.2508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.130	C1	C2	H6	109.990
C1	C2	H7	109.990	C1	N3	H8	111.309
C1	O4	H9	105.835	C2	C1	N3	129.386
C2	C1	O4	110.990	N3	C1	O4	119.624
H5	C2	H6	109.254	H5	C2	H7	109.254
H6	C2	H7	107.133

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

using model chemistry: B3LYP/6-31G(2df,p)

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	0.387
2	C	-0.447
3	N	-0.515
4	O	-0.375
5	H	0.129
6	H	0.150
7	H	0.150
8	H	0.221
9	H	0.302

	x	y	z	Total
	0.921	-1.054	0.000	1.400
CHELPG
AIM
ESP

	x	y	z
x	5.324	0.195	0.000
y	0.195	5.765	0.000
z	0.000	0.000	3.302

<r²>	74.614
(<r²>)^1/2	8.638

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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