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	hartrees
Energy at 0K	-207.995051
Energy at 298.15K	-208.001646
HF Energy	-207.995051
Nuclear repulsion energy	122.603925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4120	3752	96.17
2	A'	3780	3442	11.47
3	A'	3289	2995	19.51
4	A'	3191	2905	8.55
5	A'	1896	1726	346.70
6	A'	1585	1443	31.02
7	A'	1557	1418	74.92
8	A'	1493	1359	5.15
9	A'	1380	1256	94.34
10	A'	1210	1102	196.21
11	A'	1101	1003	43.12
12	A'	932	849	0.23
13	A'	595	542	41.44
14	A'	455	414	2.13
15	A"	3261	2969	11.83
16	A"	1571	1430	7.16
17	A"	1159	1055	7.93
18	A"	921	839	36.06
19	A"	659	600	104.09
20	A"	560	510	55.11
21	A"	155	141	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.135	0.000
C2	0.882	-1.080	0.000
N3	0.328	1.346	0.000
O4	-1.296	-0.204	0.000
H5	1.931	-0.798	0.000
H6	0.666	-1.685	0.880
H7	0.666	-1.685	-0.880
H8	1.325	1.458	0.000
H9	-1.808	0.593	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5012	1.2551	1.3398	2.1448	2.1278	2.1278	1.8729	1.8654
C2	1.5012		2.4885	2.3481	1.0862	1.0895	1.0895	2.5768	3.1681
N3	1.2551	2.4885		2.2454	2.6773	3.1738	3.1738	1.0028	2.2654
O4	1.3398	2.3481	2.2454		3.2819	2.6110	2.6110	3.1039	0.9470
H5	2.1448	1.0862	2.6773	3.2819		1.7780	1.7780	2.3368	3.9899
H6	2.1278	1.0895	3.1738	2.6110	1.7780		1.7604	3.3298	3.4759
H7	2.1278	1.0895	3.1738	2.6110	1.7780	1.7604		3.3298	3.4759
H8	1.8729	2.5768	1.0028	3.1039	2.3368	3.3298	3.3298		3.2504
H9	1.8654	3.1681	2.2654	0.9470	3.9899	3.4759	3.4759	3.2504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.962	C1	C2	H6	109.403
C1	C2	H7	109.403	C1	N3	H8	111.600
C1	O4	H9	108.084	C2	C1	N3	128.845
C2	C1	O4	111.357	N3	C1	O4	119.798
H5	C2	H6	109.617	H5	C2	H7	109.617
H6	C2	H7	107.778

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

using model chemistry: HF/aug-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	0.531
2	C	0.482
3	N	-0.466
4	O	-0.681
5	H	-0.096
6	H	0.039
7	H	0.039
8	H	0.015
9	H	0.136

	x	y	z	Total
	1.115	-1.354	0.000	1.753
CHELPG
AIM
ESP

	x	y	z
x	5.528	0.185	0.000
y	0.185	6.381	0.000
z	0.000	0.000	4.185

<r²>	74.310
(<r²>)^1/2	8.620

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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