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	hartrees
Energy at 0K	-206.443582
Energy at 298.15K	-206.449495
HF Energy	-206.443582
Nuclear repulsion energy	117.824098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3694	3296	11.99
2	A'	3486	3111	1.76
3	A'	3482	3108	9.50
4	A'	3307	2951	0.15
5	A'	1775	1584	79.41
6	A'	1659	1481	23.87
7	A'	1578	1408	26.69
8	A'	1539	1373	3.90
9	A'	1373	1225	33.40
10	A'	1203	1073	97.36
11	A'	1068	953	16.35
12	A'	873	779	0.93
13	A'	490	438	25.13
14	A'	388	346	1.14
15	A"	3465	3093	0.04
16	A"	1654	1476	4.30
17	A"	1129	1007	7.38
18	A"	859	767	21.70
19	A"	668	596	91.39
20	A"	496	443	0.60
21	A"	64	57	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.128	0.000
C2	1.023	-1.031	0.000
N3	0.178	1.436	0.000
O4	-1.324	-0.351	0.000
H5	2.049	-0.633	0.000
H6	0.883	-1.663	0.893
H7	0.883	-1.663	-0.893
H8	1.238	1.596	0.000
H9	-1.851	0.532	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5462	1.3199	1.4076	2.1858	2.1874	2.1874	1.9203	1.8944
C2	1.5462		2.6078	2.4434	1.1003	1.1023	1.1023	2.6364	3.2716
N3	1.3199	2.6078		2.3342	2.7894	3.3010	3.3010	1.0715	2.2214
O4	1.4076	2.4434	2.3342		3.3843	2.7182	2.7182	3.2175	1.0284
H5	2.1858	1.1003	2.7894	3.3843		1.7931	1.7931	2.3726	4.0701
H6	2.1874	1.1023	3.3010	2.7182	1.7931		1.7852	3.3978	3.6180
H7	2.1874	1.1023	3.3010	2.7182	1.7931	1.7852		3.3978	3.6180
H8	1.9203	2.6364	1.0715	3.2175	2.3726	3.3978	3.3978		3.2668
H9	1.8944	3.2716	2.2214	1.0284	4.0701	3.6180	3.6180	3.2668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.219	C1	C2	H6	110.226
C1	C2	H7	110.226	C1	N3	H8	106.373
C1	O4	H9	100.947	C2	C1	N3	130.810
C2	C1	O4	111.532	N3	C1	O4	117.658
H5	C2	H6	108.994	H5	C2	H7	108.994
H6	C2	H7	108.136

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

using model chemistry: B3LYP/STO-3G

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	0.167
2	C	-0.235
3	N	-0.341
4	O	-0.219
5	H	0.085
6	H	0.094
7	H	0.094
8	H	0.143
9	H	0.211

	x	y	z	Total
	0.912	-0.867	0.000	1.258
CHELPG
AIM
ESP

	x	y	z
x	3.411	0.290	0.000
y	0.290	3.474	0.000
z	0.000	0.000	1.218

<r²>	77.436
(<r²>)^1/2	8.800

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

using model chemistry: B3LYP/STO-3G

States and conformations

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