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	hartrees
Energy at 0K	-209.086759
Energy at 298.15K	-209.093005
HF Energy	-209.086759
Nuclear repulsion energy	121.110407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3663	3663	27.27
2	A'	3446	3446	0.58
3	A'	3103	3103	15.29
4	A'	2998	2998	9.37
5	A'	1698	1698	192.57
6	A'	1456	1456	24.52
7	A'	1411	1411	51.64
8	A'	1360	1360	1.00
9	A'	1241	1241	86.41
10	A'	1084	1084	156.60
11	A'	990	990	41.62
12	A'	848	848	2.07
13	A'	538	538	35.61
14	A'	414	414	1.47
15	A"	3066	3066	9.43
16	A"	1444	1444	5.93
17	A"	1041	1041	6.67
18	A"	820	820	16.82
19	A"	628	628	115.49
20	A"	511	511	13.12
21	A"	105	105	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.133	0.000
C2	0.926	-1.059	0.000
N3	0.278	1.380	0.000
O4	-1.302	-0.261	0.000
H5	1.973	-0.742	0.000
H6	0.737	-1.683	0.883
H7	0.737	-1.683	-0.883
H8	1.289	1.522	0.000
H9	-1.815	0.566	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5091	1.2770	1.3605	2.1580	2.1496	2.1496	1.8945	1.8657
C2	1.5091		2.5229	2.3665	1.0941	1.0979	1.0979	2.6058	3.1859
N3	1.2770	2.5229		2.2775	2.7153	3.2201	3.2201	1.0212	2.2452
O4	1.3605	2.3665	2.2775		3.3101	2.6381	2.6381	3.1450	0.9727
H5	2.1580	1.0941	2.7153	3.3101		1.7872	1.7872	2.3643	4.0070
H6	2.1496	1.0979	3.2201	2.6381	1.7872		1.7666	3.3695	3.5139
H7	2.1496	1.0979	3.2201	2.6381	1.7872	1.7666		3.3695	3.5139
H8	1.8945	2.6058	1.0212	3.1450	2.3643	3.3695	3.3695		3.2476
H9	1.8657	3.1859	2.2452	0.9727	4.0070	3.5139	3.5139	3.2476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.984	C1	C2	H6	110.084
C1	C2	H7	110.084	C1	N3	H8	110.554
C1	O4	H9	104.970	C2	C1	N3	129.607
C2	C1	O4	111.000	N3	C1	O4	119.393
H5	C2	H6	109.236	H5	C2	H7	109.236
H6	C2	H7	107.130

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

using model chemistry: B97D3/6-31G(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	0.402
2	C	-0.457
3	N	-0.527
4	O	-0.374
5	H	0.132
6	H	0.152
7	H	0.152
8	H	0.221
9	H	0.299

	x	y	z	Total
	0.893	-1.043	0.000	1.373
CHELPG
AIM
ESP

	x	y	z
x	5.509	0.159	0.000
y	0.159	5.940	0.000
z	0.000	0.000	3.371

<r²>	75.040
(<r²>)^1/2	8.663

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

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

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