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	hartrees
Energy at 0K	-209.157134
Energy at 298.15K	-209.163484
HF Energy	-209.157134
Nuclear repulsion energy	121.817587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3768	3611	52.72
2	A'	3541	3393	1.65
3	A'	3194	3061	8.58
4	A'	3078	2950	5.76
5	A'	1792	1717	231.26
6	A'	1475	1413	56.55
7	A'	1449	1389	43.98
8	A'	1369	1312	0.06
9	A'	1274	1221	100.21
10	A'	1121	1074	175.23
11	A'	1006	964	21.90
12	A'	893	856	2.22
13	A'	550	527	42.20
14	A'	420	403	1.70
15	A"	3159	3027	4.04
16	A"	1447	1387	9.08
17	A"	1058	1014	9.85
18	A"	846	811	18.36
19	A"	643	616	121.04
20	A"	526	505	19.53
21	A"	120	115	1.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
C2	0.914	-1.056	0.000
N3	0.282	1.369	0.000
O4	-1.294	-0.251	0.000
H5	1.966	-0.750	0.000
H6	0.715	-1.678	0.884
H7	0.715	-1.678	-0.884
H8	1.295	1.503	0.000
H9	-1.801	0.577	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4978	1.2699	1.3491	2.1542	2.1366	2.1366	1.8866	1.8552
C2	1.4978		2.5055	2.3503	1.0954	1.0992	1.0992	2.5868	3.1681
N3	1.2699	2.5055		2.2602	2.7062	3.2020	3.2020	1.0211	2.2285
O4	1.3491	2.3503	2.2602		3.2980	2.6184	2.6184	3.1269	0.9708
H5	2.1542	1.0954	2.7062	3.2980		1.7908	1.7908	2.3508	3.9937
H6	2.1366	1.0992	3.2020	2.6184	1.7908		1.7678	3.3521	3.4926
H7	2.1366	1.0992	3.2020	2.6184	1.7908	1.7678		3.3521	3.4926
H8	1.8866	2.5868	1.0211	3.1269	2.3508	3.3521	3.3521		3.2308
H9	1.8552	3.1681	2.2285	0.9708	3.9937	3.4926	3.4926	3.2308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.405	C1	C2	H6	109.765
C1	C2	H7	109.765	C1	N3	H8	110.400
C1	O4	H9	105.030	C2	C1	N3	129.536
C2	C1	O4	111.184	N3	C1	O4	119.280
H5	C2	H6	109.377	H5	C2	H7	109.377
H6	C2	H7	107.051

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

using model chemistry: mPW1PW91/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	0.027
2	C	-0.030
3	N	-0.250
4	O	-0.194
5	H	0.049
6	H	0.075
7	H	0.075
8	H	0.090
9	H	0.159

	x	y	z	Total
	0.997	-1.014	0.000	1.422
CHELPG
AIM
ESP

	x	y	z
x	5.163	0.162	0.000
y	0.162	5.681	0.000
z	0.000	0.000	3.089

<r²>	74.329
(<r²>)^1/2	8.621

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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