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	hartrees
Energy at 0K	-209.035878
Energy at 298.15K	-209.042106
HF Energy	-209.035878
Nuclear repulsion energy	121.114088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3610	3610	35.60
2	A'	3432	3432	4.74
3	A'	3080	3080	8.63
4	A'	2981	2981	5.73
5	A'	1675	1675	223.80
6	A'	1430	1430	24.25
7	A'	1383	1383	58.60
8	A'	1333	1333	0.69
9	A'	1213	1213	84.51
10	A'	1061	1061	158.69
11	A'	975	975	47.33
12	A'	851	851	1.86
13	A'	531	531	37.14
14	A'	409	409	1.74
15	A"	3042	3042	3.95
16	A"	1419	1419	9.07
17	A"	1024	1024	4.80
18	A"	810	810	21.84
19	A"	616	616	107.09
20	A"	511	511	17.56
21	A"	117	117	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.130	0.000
C2	0.953	-1.031	0.000
N3	0.241	1.384	0.000
O4	-1.296	-0.295	0.000
H5	1.992	-0.686	0.000
H6	0.779	-1.660	0.884
H7	0.779	-1.660	-0.884
H8	1.247	1.568	0.000
H9	-1.836	0.521	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5017	1.2768	1.3635	2.1528	2.1429	2.1429	1.9040	1.8770
C2	1.5017		2.5172	2.3662	1.0947	1.0989	1.0989	2.6158	3.1915
N3	1.2768	2.5172		2.2755	2.7113	3.2149	3.2149	1.0233	2.2485
O4	1.3635	2.3662	2.2755		3.3111	2.6363	2.6363	3.1525	0.9784
H5	2.1528	1.0947	2.7113	3.3111		1.7892	1.7892	2.3745	4.0137
H6	2.1429	1.0989	3.2149	2.6363	1.7892		1.7676	3.3799	3.5180
H7	2.1429	1.0989	3.2149	2.6363	1.7892	1.7676		3.3799	3.5180
H8	1.9040	2.6158	1.0233	3.1525	2.3745	3.3799	3.3799		3.2559
H9	1.8770	3.1915	2.2485	0.9784	4.0137	3.5180	3.5180	3.2559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.049	C1	C2	H6	110.007
C1	C2	H7	110.007	C1	N3	H8	111.276
C1	O4	H9	105.352	C2	C1	N3	129.736
C2	C1	O4	111.252	N3	C1	O4	119.012
H5	C2	H6	109.302	H5	C2	H7	109.302
H6	C2	H7	107.084

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

using model chemistry: PBEPBE/daug-cc-pVTZ

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	0.834
2	C	-0.206
3	N	-0.932
4	O	-0.748
5	H	0.210
6	H	0.233
7	H	0.233
8	H	0.123
9	H	0.252

	x	y	z	Total
	1.120	-1.127	0.000	1.589
CHELPG
AIM
ESP

	x	y	z
x	6.731	0.028	0.000
y	0.028	7.386	0.000
z	0.000	0.000	4.718

<r²>	75.664
(<r²>)^1/2	8.699

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

using model chemistry: PBEPBE/daug-cc-pVTZ

States and conformations

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