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	hartrees
Energy at 0K	-208.034399
Energy at 298.15K	-208.040986
HF Energy	-208.034399
Nuclear repulsion energy	123.016752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4109	3734	96.12
2	A'	3779	3433	10.67
3	A'	3279	2980	19.85
4	A'	3192	2900	8.27
5	A'	1900	1726	346.24
6	A'	1604	1458	22.21
7	A'	1569	1425	75.91
8	A'	1507	1370	13.33
9	A'	1377	1251	101.67
10	A'	1198	1089	196.33
11	A'	1112	1010	54.57
12	A'	928	843	0.51
13	A'	600	545	44.40
14	A'	460	418	1.93
15	A"	3255	2958	11.98
16	A"	1594	1449	7.99
17	A"	1174	1067	9.48
18	A"	932	847	40.69
19	A"	661	600	128.43
20	A"	558	507	56.51
21	A"	146	133	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.136	0.000
C2	0.877	-1.081	0.000
N3	0.331	1.338	0.000
O4	-1.293	-0.198	0.000
H5	1.922	-0.806	0.000
H6	0.661	-1.681	0.875
H7	0.661	-1.681	-0.875
H8	1.323	1.457	0.000
H9	-1.805	0.598	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5001	1.2468	1.3359	2.1409	2.1228	2.1228	1.8700	1.8631
C2	1.5001		2.4796	2.3432	1.0805	1.0831	1.0831	2.5770	3.1642
N3	1.2468	2.4796		2.2360	2.6701	3.1610	3.1610	0.9991	2.2609
O4	1.3359	2.3432	2.2360		3.2727	2.6051	2.6051	3.0964	0.9463
H5	2.1409	1.0805	2.6701	3.2727		1.7668	1.7668	2.3416	3.9830
H6	2.1228	1.0831	3.1610	2.6051	1.7668		1.7501	3.3250	3.4704
H7	2.1228	1.0831	3.1610	2.6051	1.7668	1.7501		3.3250	3.4704
H8	1.8700	2.5770	0.9991	3.0964	2.3416	3.3250	3.3250		3.2442
H9	1.8631	3.1642	2.2609	0.9463	3.9830	3.4704	3.4704	3.2442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.076	C1	C2	H6	109.465
C1	C2	H7	109.465	C1	N3	H8	112.271
C1	O4	H9	108.232	C2	C1	N3	128.796
C2	C1	O4	111.299	N3	C1	O4	119.905
H5	C2	H6	109.492	H5	C2	H7	109.492
H6	C2	H7	107.786

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

using model chemistry: HF/TZVP

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	0.195
2	C	-0.275
3	N	-0.359
4	O	-0.360
5	H	0.090
6	H	0.114
7	H	0.114
8	H	0.171
9	H	0.310

	x	y	z	Total
	1.252	-1.278	0.000	1.790
CHELPG
AIM
ESP

	x	y	z
x	4.914	0.328	0.000
y	0.328	5.844	0.000
z	0.000	0.000	3.568

<r²>	73.905
(<r²>)^1/2	8.597

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

using model chemistry: HF/TZVP

States and conformations

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