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	hartrees
Energy at 0K	-39.270126
Energy at 298.15K	-39.276674
HF Energy	-39.270126
Nuclear repulsion energy	68.891674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4091	3696	78.28
2	A'	3779	3414	3.84
3	A'	3303	2984	29.15
4	A'	3210	2900	13.51
5	A'	1884	1702	353.66
6	A'	1617	1460	22.40
7	A'	1577	1425	73.21
8	A'	1511	1365	15.39
9	A'	1392	1258	104.54
10	A'	1211	1094	211.42
11	A'	1111	1004	48.39
12	A'	923	834	0.27
13	A'	587	531	46.81
14	A'	449	406	1.71
15	A"	3284	2967	19.87
16	A"	1606	1451	6.82
17	A"	1171	1058	6.97
18	A"	929	839	41.44
19	A"	659	596	149.31
20	A"	554	500	46.37
21	A"	144	130	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.137	0.000
C2	0.894	-1.082	0.000
N3	0.319	1.354	0.000
O4	-1.301	-0.213	0.000
H5	1.939	-0.797	0.000
H6	0.683	-1.685	0.877
H7	0.683	-1.685	-0.877
H8	1.315	1.472	0.000
H9	-1.811	0.590	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5124	1.2582	1.3471	2.1528	2.1350	2.1350	1.8734	1.8669
C2	1.5124		2.5039	2.3611	1.0831	1.0851	1.0851	2.5884	3.1807
N3	1.2582	2.5039		2.2536	2.6938	3.1848	3.1848	1.0032	2.2628
O4	1.3471	2.3611	2.2536		3.2924	2.6220	2.6220	3.1112	0.9513
H5	2.1528	1.0831	2.6938	3.2924		1.7707	1.7707	2.3534	3.9988
H6	2.1350	1.0851	3.1848	2.6220	1.7707		1.7543	3.3370	3.4884
H7	2.1350	1.0851	3.1848	2.6220	1.7707	1.7543		3.3370	3.4884
H8	1.8734	2.5884	1.0032	3.1112	2.3534	3.3370	3.3370		3.2481
H9	1.8669	3.1807	2.2628	0.9513	3.9988	3.4884	3.4884	3.2481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.997	C1	C2	H6	109.459
C1	C2	H7	109.459	C1	N3	H8	111.383
C1	O4	H9	107.384	C2	C1	N3	129.077
C2	C1	O4	111.191	N3	C1	O4	119.732
H5	C2	H6	109.501	H5	C2	H7	109.501
H6	C2	H7	107.864

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

using model chemistry: HF/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	0.278
2	C	-0.580
3	N	-0.463
4	O	-0.571
5	H	0.170
6	H	0.192
7	H	0.192
8	H	0.309
9	H	0.470

	x	y	z	Total
	1.287	-1.241	0.000	1.787
CHELPG
AIM
ESP

	x	y	z
x	4.815	0.314	0.000
y	0.314	5.682	0.000
z	0.000	0.000	3.398

<r²>	63.362
(<r²>)^1/2	7.960

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

using model chemistry: HF/CEP-121G*

States and conformations

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