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	hartrees
Energy at 0K	-206.502836
Energy at 298.15K	-206.508749
HF Energy	-206.502836
Nuclear repulsion energy	117.724661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3654	3654	13.14
2	A'	3490	3490	0.40
3	A'	3460	3460	12.80
4	A'	3312	3312	0.14
5	A'	1769	1769	75.58
6	A'	1667	1667	23.84
7	A'	1577	1577	24.32
8	A'	1540	1540	6.23
9	A'	1368	1368	29.33
10	A'	1206	1206	91.16
11	A'	1067	1067	16.36
12	A'	870	870	1.07
13	A'	480	480	25.35
14	A'	384	384	1.06
15	A"	3469	3469	0.01
16	A"	1664	1664	3.39
17	A"	1126	1126	5.51
18	A"	856	856	19.45
19	A"	681	681	88.49
20	A"	493	493	0.33
21	A"	70	70	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.128	0.000
C2	1.033	-1.022	0.000
N3	0.161	1.441	0.000
O4	-1.319	-0.366	0.000
H5	2.056	-0.613	0.000
H6	0.900	-1.656	0.894
H7	0.900	-1.656	-0.894
H8	1.223	1.604	0.000
H9	-1.849	0.520	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5456	1.3235	1.4086	2.1849	2.1885	2.1885	1.9174	1.8905
C2	1.5456		2.6132	2.4421	1.1014	1.1036	1.1036	2.6331	3.2688
N3	1.3235	2.6132		2.3360	2.7946	3.3071	3.3071	1.0747	2.2115
O4	1.4086	2.4421	2.3360		3.3839	2.7182	2.7182	3.2164	1.0321
H5	2.1849	1.1014	2.7946	3.3839		1.7947	1.7947	2.3682	4.0660
H6	2.1885	1.1036	3.3071	2.7182	1.7947		1.7874	3.3956	3.6182
H7	2.1885	1.1036	3.3071	2.7182	1.7947	1.7874		3.3956	3.6182
H8	1.9174	2.6331	1.0747	3.2164	2.3682	3.3956	3.3956		3.2584
H9	1.8905	3.2688	2.2115	1.0321	4.0660	3.6182	3.6182	3.2584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.135	C1	C2	H6	110.285
C1	C2	H7	110.285	C1	N3	H8	105.698
C1	O4	H9	100.397	C2	C1	N3	131.076
C2	C1	O4	111.432	N3	C1	O4	117.493
H5	C2	H6	108.967	H5	C2	H7	108.967
H6	C2	H7	108.155

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

using model chemistry: TPSSh/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	0.155
2	C	-0.217
3	N	-0.331
4	O	-0.207
5	H	0.079
6	H	0.088
7	H	0.088
8	H	0.137
9	H	0.208

	x	y	z	Total
	0.839	-0.875	0.000	1.212
CHELPG
AIM
ESP

	x	y	z
x	3.439	0.278	0.000
y	0.278	3.485	0.000
z	0.000	0.000	1.220

<r²>	77.528
(<r²>)^1/2	8.805

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

using model chemistry: TPSSh/STO-3G

States and conformations

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