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	hartrees
Energy at 0K	-208.982632
Energy at 298.15K	-208.988994
HF Energy	-208.982632
Nuclear repulsion energy	121.917690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3808	3634	46.37
2	A'	3573	3410	1.33
3	A'	3190	3044	10.37
4	A'	3081	2940	4.54
5	A'	1793	1711	232.63
6	A'	1497	1428	33.01
7	A'	1469	1402	72.12
8	A'	1394	1330	0.03
9	A'	1278	1220	105.44
10	A'	1122	1071	179.48
11	A'	1019	973	23.53
12	A'	893	852	2.31
13	A'	555	530	42.75
14	A'	426	407	1.94
15	A"	3160	3015	4.97
16	A"	1480	1412	8.62
17	A"	1072	1023	11.76
18	A"	850	811	21.04
19	A"	646	616	146.37
20	A"	526	502	17.98
21	A"	125	119	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.914	-1.056	0.000
N3	0.282	1.369	0.000
O4	-1.292	-0.253	0.000
H5	1.961	-0.750	0.000
H6	0.719	-1.674	0.881
H7	0.719	-1.674	-0.881
H8	1.288	1.512	0.000
H9	-1.805	0.569	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4988	1.2690	1.3483	2.1500	2.1340	2.1340	1.8879	1.8570
C2	1.4988		2.5062	2.3482	1.0905	1.0937	1.0937	2.5950	3.1676
N3	1.2690	2.5062		2.2602	2.7037	3.1984	3.1984	1.0165	2.2346
O4	1.3483	2.3482	2.2602		3.2910	2.6152	2.6152	3.1262	0.9685
H5	2.1500	1.0905	2.7037	3.2910		1.7816	1.7816	2.3599	3.9900
H6	2.1340	1.0937	3.1984	2.6152	1.7816		1.7610	3.3546	3.4893
H7	2.1340	1.0937	3.1984	2.6152	1.7816	1.7610		3.3546	3.4893
H8	1.8879	2.5950	1.0165	3.1262	2.3599	3.3546	3.3546		3.2334
H9	1.8570	3.1676	2.2346	0.9685	3.9900	3.4893	3.4893	3.2334

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.290	C1	C2	H6	109.811
C1	C2	H7	109.811	C1	N3	H8	110.907
C1	O4	H9	105.369	C2	C1	N3	129.587
C2	C1	O4	111.015	N3	C1	O4	119.397
H5	C2	H6	109.303	H5	C2	H7	109.303
H6	C2	H7	107.232

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	0.471
2	C	-0.437
3	N	-0.593
4	O	-0.502
5	H	0.142
6	H	0.169
7	H	0.169
8	H	0.244
9	H	0.338

	x	y	z	Total
	1.056	-1.044	0.000	1.485
CHELPG
AIM
ESP

	x	y	z
x	5.069	0.251	0.000
y	0.251	5.630	0.000
z	0.000	0.000	2.956

<r²>	74.289
(<r²>)^1/2	8.619

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)