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	hartrees
Energy at 0K	-40.127125
Energy at 298.15K	-40.133426
HF Energy	-40.127125
Nuclear repulsion energy	67.253730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3622	3530	21.40
2	A'	3442	3355	10.78
3	A'	3121	3042	21.95
4	A'	3014	2937	11.13
5	A'	1668	1626	184.41
6	A'	1504	1466	38.79
7	A'	1441	1404	39.60
8	A'	1389	1353	13.89
9	A'	1219	1188	93.98
10	A'	1068	1041	130.51
11	A'	1002	977	141.16
12	A'	844	823	1.22
13	A'	518	505	45.74
14	A'	408	397	3.56
15	A"	3099	3020	14.63
16	A"	1493	1455	12.67
17	A"	1089	1061	7.21
18	A"	839	817	45.34
19	A"	625	609	190.19
20	A"	512	499	17.17
21	A"	126	123	1.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	1.075	-0.941	0.000
N3	0.093	1.425	0.000
O4	-1.277	-0.441	0.000
H5	2.072	-0.491	0.000
H6	0.964	-1.580	0.884
H7	0.964	-1.580	-0.884
H8	1.059	1.775	0.000
H9	-1.945	0.282	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5187	1.2966	1.3995	2.1637	2.1542	2.1542	1.9545	1.9505
C2	1.5187		2.5617	2.4048	1.0942	1.0963	1.0963	2.7155	3.2581
N3	1.2966	2.5617		2.3147	2.7545	3.2511	3.2511	1.0273	2.3363
O4	1.3995	2.4048	2.3147		3.3497	2.6652	2.6652	3.2193	0.9840
H5	2.1637	1.0942	2.7545	3.3497		1.7876	1.7876	2.4814	4.0907
H6	2.1542	1.0963	3.2511	2.6652	1.7876		1.7682	3.4701	3.5653
H7	2.1542	1.0963	3.2511	2.6652	1.7876	1.7682		3.4701	3.5653
H8	1.9545	2.7155	1.0273	3.2193	2.4814	3.4701	3.4701		3.3540
H9	1.9505	3.2581	2.3363	0.9840	4.0907	3.5653	3.5653	3.3540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.757	C1	C2	H6	109.878
C1	C2	H7	109.878	C1	N3	H8	113.999
C1	O4	H9	108.587	C2	C1	N3	130.825
C2	C1	O4	110.923	N3	C1	O4	118.252
H5	C2	H6	109.383	H5	C2	H7	109.383
H6	C2	H7	107.498

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

using model chemistry: B3LYP/CEP-121G

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	-0.013
2	C	-0.562
3	N	-0.172
4	O	-0.383
5	H	0.151
6	H	0.186
7	H	0.186
8	H	0.234
9	H	0.372

	x	y	z	Total
	1.768	-0.642	0.000	1.881
CHELPG
AIM
ESP

	x	y	z
x	5.473	0.193	0.000
y	0.193	6.318	0.000
z	0.000	0.000	3.377

<r²>	65.785
(<r²>)^1/2	8.111

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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