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	hartrees
Energy at 0K	-209.122011
Energy at 298.15K	-209.128351
HF Energy	-209.122011
Nuclear repulsion energy	120.433464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3608	3471	20.48
2	A'	3486	3353	4.55
3	A'	3162	3042	14.25
4	A'	3064	2947	6.16
5	A'	1737	1671	181.43
6	A'	1526	1468	29.89
7	A'	1462	1406	43.65
8	A'	1422	1368	15.24
9	A'	1243	1196	102.11
10	A'	1086	1045	132.76
11	A'	1021	982	119.49
12	A'	869	836	1.74
13	A'	544	524	43.41
14	A'	421	405	3.13
15	A"	3134	3015	7.80
16	A"	1516	1458	9.99
17	A"	1109	1067	13.24
18	A"	857	824	39.45
19	A"	650	625	192.17
20	A"	528	508	20.36
21	A"	119	114	1.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
C2	1.039	-0.953	0.000
N3	0.128	1.404	0.000
O4	-1.273	-0.406	0.000
H5	2.047	-0.532	0.000
H6	0.916	-1.591	0.882
H7	0.916	-1.591	-0.882
H8	1.095	1.739	0.000
H9	-1.924	0.328	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5021	1.2800	1.3819	2.1515	2.1407	2.1407	1.9452	1.9345
C2	1.5021		2.5278	2.3765	1.0922	1.0951	1.0951	2.6930	3.2292
N3	1.2800	2.5278		2.2899	2.7257	3.2205	3.2205	1.0224	2.3177
O4	1.3819	2.3765	2.2899		3.3225	2.6409	2.6409	3.1952	0.9819
H5	2.1515	1.0922	2.7257	3.3225		1.7828	1.7828	2.4623	4.0634
H6	2.1407	1.0951	3.2205	2.6409	1.7828		1.7634	3.4495	3.5399
H7	2.1407	1.0951	3.2205	2.6409	1.7828	1.7634		3.4495	3.5399
H8	1.9452	2.6930	1.0224	3.1952	2.4623	3.4495	3.4495		3.3322
H9	1.9345	3.2292	2.3177	0.9819	4.0634	3.5399	3.5399	3.3322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.075	C1	C2	H6	110.029
C1	C2	H7	110.029	C1	N3	H8	114.858
C1	O4	H9	108.664	C2	C1	N3	130.452
C2	C1	O4	110.908	N3	C1	O4	118.640
H5	C2	H6	109.191	H5	C2	H7	109.191
H6	C2	H7	107.239

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

using model chemistry: B3LYP/6-31G

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	0.364
2	C	-0.430
3	N	-0.510
4	O	-0.569
5	H	0.145
6	H	0.180
7	H	0.180
8	H	0.259
9	H	0.382

	x	y	z	Total
	1.542	-0.615	0.000	1.661
CHELPG
AIM
ESP

	x	y	z
x	5.035	0.268	0.000
y	0.268	5.707	0.000
z	0.000	0.000	2.649

<r²>	76.054
(<r²>)^1/2	8.721

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

using model chemistry: B3LYP/6-31G

States and conformations

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