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	hartrees
Energy at 0K	-209.246120
Energy at 298.15K	-209.252436
HF Energy	-209.246120
Nuclear repulsion energy	121.469692

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3685	3549	20.28
2	A'	3490	3361	1.64
3	A'	3140	3025	21.16
4	A'	3048	2936	10.05
5	A'	1737	1673	221.79
6	A'	1512	1457	26.99
7	A'	1448	1395	52.42
8	A'	1398	1346	2.99
9	A'	1280	1233	100.95
10	A'	1107	1066	173.93
11	A'	1018	980	56.18
12	A'	866	834	1.73
13	A'	540	520	44.07
14	A'	408	393	1.93
15	A"	3110	2996	13.18
16	A"	1501	1446	9.31
17	A"	1078	1038	6.89
18	A"	849	818	21.80
19	A"	651	627	160.17
20	A"	517	498	13.02
21	A"	118	113	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.959	-1.026	0.000
N3	0.225	1.384	0.000
O4	-1.286	-0.303	0.000
H5	1.993	-0.682	0.000
H6	0.787	-1.650	0.880
H7	0.787	-1.650	-0.880
H8	1.225	1.582	0.000
H9	-1.836	0.498	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5037	1.2717	1.3578	2.1534	2.1385	2.1385	1.8977	1.8724
C2	1.5037		2.5189	2.3583	1.0901	1.0931	1.0931	2.6214	3.1835
N3	1.2717	2.5189		2.2653	2.7192	3.2091	3.2091	1.0186	2.2444
O4	1.3578	2.3583	2.2653		3.3012	2.6243	2.6243	3.1397	0.9719
H5	2.1534	1.0901	2.7192	3.3012		1.7799	1.7799	2.3911	4.0074
H6	2.1385	1.0931	3.2091	2.6243	1.7799		1.7608	3.3787	3.5031
H7	2.1385	1.0931	3.2091	2.6243	1.7799	1.7608		3.3787	3.5031
H8	1.8977	2.6214	1.0186	3.1397	2.3911	3.3787	3.3787		3.2475
H9	1.8724	3.1835	2.2444	0.9719	4.0074	3.5031	3.5031	3.2475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.241	C1	C2	H6	109.871
C1	C2	H7	109.871	C1	N3	H8	111.427
C1	O4	H9	105.784	C2	C1	N3	130.165
C2	C1	O4	110.902	N3	C1	O4	118.933
H5	C2	H6	109.232	H5	C2	H7	109.232
H6	C2	H7	107.306

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

using model chemistry: TPSSh/6-311G*

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	0.372
2	C	-0.644
3	N	-0.576
4	O	-0.510
5	H	0.214
6	H	0.236
7	H	0.236
8	H	0.276
9	H	0.395

	x	y	z	Total
	1.186	-0.904	0.000	1.491
CHELPG
AIM
ESP

	x	y	z
x	5.351	0.141	0.000
y	0.141	5.964	0.000
z	0.000	0.000	3.228

<r²>	75.017
(<r²>)^1/2	8.661

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

using model chemistry: TPSSh/6-311G*

States and conformations

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