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	hartrees
Energy at 0K	-208.969304
Energy at 298.15K	-208.975664
HF Energy	-208.969304
Nuclear repulsion energy	121.839400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3737	3554	44.48
2	A'	3552	3378	0.83
3	A'	3191	3035	11.19
4	A'	3087	2936	4.83
5	A'	1795	1707	233.36
6	A'	1513	1439	28.29
7	A'	1479	1407	74.67
8	A'	1410	1341	0.22
9	A'	1292	1228	102.93
10	A'	1131	1075	179.92
11	A'	1028	977	25.64
12	A'	894	851	2.05
13	A'	555	528	42.71
14	A'	426	405	1.89
15	A"	3161	3006	5.23
16	A"	1498	1424	8.97
17	A"	1083	1030	12.09
18	A"	855	813	22.08
19	A"	651	619	152.00
20	A"	528	502	16.76
21	A"	124	118	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.916	-1.055	0.000
N3	0.279	1.370	0.000
O4	-1.292	-0.255	0.000
H5	1.963	-0.747	0.000
H6	0.723	-1.675	0.881
H7	0.723	-1.675	-0.881
H8	1.286	1.517	0.000
H9	-1.807	0.570	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4994	1.2694	1.3489	2.1510	2.1362	2.1362	1.8901	1.8596
C2	1.4994		2.5075	2.3492	1.0916	1.0947	1.0947	2.5985	3.1716
N3	1.2694	2.5075		2.2604	2.7053	3.2009	3.2009	1.0175	2.2342
O4	1.3489	2.3492	2.2604		3.2927	2.6182	2.6182	3.1282	0.9725
H5	2.1510	1.0916	2.7053	3.2927		1.7824	1.7824	2.3630	3.9940
H6	2.1362	1.0947	3.2009	2.6182	1.7824		1.7627	3.3588	3.4956
H7	2.1362	1.0947	3.2009	2.6182	1.7824	1.7627		3.3588	3.4956
H8	1.8901	2.5985	1.0175	3.1282	2.3630	3.3588	3.3588		3.2346
H9	1.8596	3.1716	2.2342	0.9725	3.9940	3.4956	3.4956	3.2346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.267	C1	C2	H6	109.890
C1	C2	H7	109.890	C1	N3	H8	110.996
C1	O4	H9	105.312	C2	C1	N3	129.632
C2	C1	O4	111.021	N3	C1	O4	119.348
H5	C2	H6	109.229	H5	C2	H7	109.229
H6	C2	H7	107.244

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

using model chemistry: HSEh1PBE/6-31G*

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	0.476
2	C	-0.577
3	N	-0.644
4	O	-0.589
5	H	0.184
6	H	0.209
7	H	0.209
8	H	0.306
9	H	0.427

	x	y	z	Total
	1.084	-1.025	0.000	1.492
CHELPG
AIM
ESP

	x	y	z
x	5.009	0.256	0.000
y	0.256	5.591	0.000
z	0.000	0.000	2.906

<r²>	74.390
(<r²>)^1/2	8.625

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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