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	hartrees
Energy at 0K	-209.233890
Energy at 298.15K	-209.240236
HF Energy	-209.233890
Nuclear repulsion energy	121.271251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3740	3740	50.89
2	A'	3516	3516	5.92
3	A'	3147	3147	11.53
4	A'	3045	3045	6.56
5	A'	1729	1729	247.50
6	A'	1459	1459	23.73
7	A'	1423	1423	63.26
8	A'	1369	1369	0.59
9	A'	1259	1259	85.30
10	A'	1103	1103	171.49
11	A'	1007	1007	46.04
12	A'	869	869	1.07
13	A'	547	547	37.01
14	A'	422	422	2.03
15	A"	3111	3111	6.19
16	A"	1448	1448	8.32
17	A"	1054	1054	5.25
18	A"	839	839	25.93
19	A"	626	626	112.71
20	A"	526	526	20.18
21	A"	123	123	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
C2	0.936	-1.047	0.000
N3	0.267	1.377	0.000
O4	-1.299	-0.270	0.000
H5	1.978	-0.716	0.000
H6	0.750	-1.671	0.885
H7	0.750	-1.671	-0.885
H8	1.273	1.541	0.000
H9	-1.836	0.539	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5040	1.2742	1.3597	2.1518	2.1424	2.1424	1.8995	1.8812
C2	1.5040		2.5141	2.3662	1.0942	1.0982	1.0982	2.6097	3.1934
N3	1.2742	2.5141		2.2724	2.7032	3.2096	3.2096	1.0191	2.2638
O4	1.3597	2.3662	2.2724		3.3080	2.6355	2.6355	3.1455	0.9707
H5	2.1518	1.0942	2.7032	3.3080		1.7896	1.7896	2.3644	4.0157
H6	2.1424	1.0982	3.2096	2.6355	1.7896		1.7696	3.3717	3.5149
H7	2.1424	1.0982	3.2096	2.6355	1.7896	1.7696		3.3717	3.5149
H8	1.8995	2.6097	1.0191	3.1455	2.3644	3.3717	3.3717		3.2664
H9	1.8812	3.1934	2.2638	0.9707	4.0157	3.5149	3.5149	3.2664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.843	C1	C2	H6	109.854
C1	C2	H7	109.854	C1	N3	H8	111.359
C1	O4	H9	106.454	C2	C1	N3	129.451
C2	C1	O4	111.337	N3	C1	O4	119.213
H5	C2	H6	109.433	H5	C2	H7	109.433
H6	C2	H7	107.354

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

using model chemistry: B3LYP/daug-cc-pVDZ

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	-0.349
2	C	1.910
3	N	0.014
4	O	-1.132
5	H	-0.405
6	H	-0.171
7	H	-0.171
8	H	-0.136
9	H	0.440

	x	y	z	Total
	1.144	-1.177	0.000	1.641
CHELPG
AIM
ESP

	x	y	z
x	6.416	0.092	0.000
y	0.092	7.120	0.000
z	0.000	0.000	4.595

<r²>	75.600
(<r²>)^1/2	8.695

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

using model chemistry: B3LYP/daug-cc-pVDZ

States and conformations

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