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	hartrees
Energy at 0K	-207.791087
Energy at 298.15K	-207.797394
HF Energy	-207.791087
Nuclear repulsion energy	120.815788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3535	3395	17.90
2	A'	3438	3301	1.63
3	A'	3187	3060	8.32
4	A'	3086	2964	2.60
5	A'	1765	1695	147.73
6	A'	1537	1476	36.28
7	A'	1462	1404	67.80
8	A'	1435	1378	1.44
9	A'	1247	1197	111.06
10	A'	1086	1043	159.69
11	A'	1017	977	91.43
12	A'	863	828	1.15
13	A'	540	518	44.07
14	A'	403	387	3.14
15	A"	3155	3030	3.27
16	A"	1533	1472	11.05
17	A"	1112	1068	18.18
18	A"	858	824	33.75
19	A"	663	636	169.87
20	A"	527	507	24.19
21	A"	103	99	1.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.137	0.000
C2	1.036	-0.951	0.000
N3	0.121	1.401	0.000
O4	-1.262	-0.414	0.000
H5	2.046	-0.535	0.000
H6	0.898	-1.583	0.883
H7	0.898	-1.583	-0.883
H8	1.091	1.739	0.000
H9	-1.901	0.348	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5024	1.2697	1.3773	2.1534	2.1325	2.1325	1.9381	1.9124
C2	1.5024		2.5236	2.3599	1.0919	1.0953	1.0953	2.6899	3.2112
N3	1.2697	2.5236		2.2823	2.7300	3.2081	3.2081	1.0276	2.2796
O4	1.3773	2.3599	2.2823		3.3100	2.6101	2.6101	3.1898	0.9946
H5	2.1534	1.0919	2.7300	3.3100		1.7880	1.7880	2.4657	4.0441
H6	2.1325	1.0953	3.2081	2.6101	1.7880		1.7665	3.4430	3.5133
H7	2.1325	1.0953	3.2081	2.6101	1.7880	1.7665		3.4430	3.5133
H8	1.9381	2.6899	1.0276	3.1898	2.4657	3.4430	3.4430		3.2997
H9	1.9124	3.2112	2.2796	0.9946	4.0441	3.5133	3.5133	3.2997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.221	C1	C2	H6	109.352
C1	C2	H7	109.352	C1	N3	H8	114.643
C1	O4	H9	106.348	C2	C1	N3	130.931
C2	C1	O4	109.993	N3	C1	O4	119.076
H5	C2	H6	109.670	H5	C2	H7	109.670
H6	C2	H7	107.497

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

using model chemistry: PBE1PBE/3-21G

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	0.522
2	C	-0.681
3	N	-0.653
4	O	-0.578
5	H	0.223
6	H	0.258
7	H	0.258
8	H	0.273
9	H	0.377

	x	y	z	Total
	1.385	-0.526	0.000	1.481
CHELPG
AIM
ESP

	x	y	z
x	4.686	0.248	0.000
y	0.248	5.208	0.000
z	0.000	0.000	2.373

<r²>	75.315
(<r²>)^1/2	8.678

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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