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	hartrees
Energy at 0K	-209.209472
Energy at 298.15K	-209.215826
HF Energy	-209.209472
Nuclear repulsion energy	122.064757

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3778	3778	51.49
2	A'	3548	3548	5.37
3	A'	3157	3157	9.86
4	A'	3056	3056	5.04
5	A'	1749	1749	242.85
6	A'	1477	1477	25.12
7	A'	1441	1441	70.25
8	A'	1382	1382	0.85
9	A'	1257	1257	93.88
10	A'	1101	1101	175.73
11	A'	1013	1013	38.96
12	A'	879	879	1.74
13	A'	551	551	40.31
14	A'	424	424	1.70
15	A"	3122	3122	4.50
16	A"	1466	1466	8.99
17	A"	1064	1064	7.18
18	A"	843	843	24.44
19	A"	635	635	115.68
20	A"	528	528	23.38
21	A"	128	128	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.130	0.000
C2	0.912	-1.055	0.000
N3	0.289	1.362	0.000
O4	-1.296	-0.246	0.000
H5	1.955	-0.747	0.000
H6	0.718	-1.673	0.879
H7	0.718	-1.673	-0.879
H8	1.292	1.508	0.000
H9	-1.813	0.570	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4960	1.2649	1.3494	2.1429	2.1307	2.1307	1.8889	1.8655
C2	1.4960		2.4962	2.3516	1.0876	1.0913	1.0913	2.5915	3.1730
N3	1.2649	2.4962		2.2576	2.6875	3.1885	3.1885	1.0139	2.2461
O4	1.3494	2.3516	2.2576		3.2892	2.6200	2.6200	3.1265	0.9662
H5	2.1429	1.0876	2.6875	3.2892		1.7774	1.7774	2.3505	3.9915
H6	2.1307	1.0913	3.1885	2.6200	1.7774		1.7572	3.3498	3.4943
H7	2.1307	1.0913	3.1885	2.6200	1.7774	1.7572		3.3498	3.4943
H8	1.8889	2.5915	1.0139	3.1265	2.3505	3.3498	3.3498		3.2437
H9	1.8655	3.1730	2.2461	0.9662	3.9915	3.4943	3.4943	3.2437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.096	C1	C2	H6	109.894
C1	C2	H7	109.894	C1	N3	H8	111.503
C1	O4	H9	106.160	C2	C1	N3	129.227
C2	C1	O4	111.370	N3	C1	O4	119.403
H5	C2	H6	109.318	H5	C2	H7	109.318
H6	C2	H7	107.237

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

using model chemistry: B3PW91/Def2TZVPP

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	0.180
2	C	-0.221
3	N	-0.318
4	O	-0.282
5	H	0.076
6	H	0.103
7	H	0.103
8	H	0.146
9	H	0.212

	x	y	z	Total
	1.065	-1.145	0.000	1.563
CHELPG
AIM
ESP

	x	y	z
x	5.812	0.132	0.000
y	0.132	6.493	0.000
z	0.000	0.000	3.996

<r²>	74.458
(<r²>)^1/2	8.629

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

using model chemistry: B3PW91/Def2TZVPP

States and conformations

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