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	hartrees
Energy at 0K	-209.053262
Energy at 298.15K	-209.059640
HF Energy	-209.053262
Nuclear repulsion energy	122.153363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3790	3639	54.04
2	A'	3564	3422	6.30
3	A'	3171	3044	9.62
4	A'	3069	2947	4.42
5	A'	1766	1696	252.43
6	A'	1482	1423	23.24
7	A'	1450	1392	75.34
8	A'	1387	1331	1.21
9	A'	1269	1218	102.07
10	A'	1102	1058	176.99
11	A'	1018	978	37.91
12	A'	886	851	1.68
13	A'	555	533	43.03
14	A'	430	412	2.06
15	A"	3140	3015	4.17
16	A"	1471	1412	11.13
17	A"	1072	1029	8.24
18	A"	848	815	26.90
19	A"	637	612	138.10
20	A"	530	509	23.29
21	A"	127	122	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
C2	0.917	-1.049	0.000
N3	0.279	1.363	0.000
O4	-1.292	-0.255	0.000
H5	1.960	-0.735	0.000
H6	0.726	-1.667	0.880
H7	0.726	-1.667	-0.880
H8	1.281	1.519	0.000
H9	-1.815	0.558	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4946	1.2635	1.3481	2.1426	2.1292	2.1292	1.8889	1.8646
C2	1.4946		2.4953	2.3476	1.0885	1.0919	1.0919	2.5939	3.1701
N3	1.2635	2.4953		2.2550	2.6886	3.1868	3.1868	1.0139	2.2432
O4	1.3481	2.3476	2.2550		3.2868	2.6154	2.6154	3.1249	0.9669
H5	2.1426	1.0885	2.6886	3.2868		1.7786	1.7786	2.3546	3.9902
H6	2.1292	1.0919	3.1868	2.6154	1.7786		1.7594	3.3516	3.4905
H7	2.1292	1.0919	3.1868	2.6154	1.7786	1.7594		3.3516	3.4905
H8	1.8889	2.5939	1.0139	3.1249	2.3546	3.3516	3.3516		3.2414
H9	1.8646	3.1701	2.2432	0.9669	3.9902	3.4905	3.4905	3.2414

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.109	C1	C2	H6	109.834
C1	C2	H7	109.834	C1	N3	H8	111.606
C1	O4	H9	106.133	C2	C1	N3	129.385
C2	C1	O4	111.240	N3	C1	O4	119.375
H5	C2	H6	109.318	H5	C2	H7	109.318
H6	C2	H7	107.348

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

using model chemistry: HSEh1PBE/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	0.064
2	C	-0.378
3	N	-0.304
4	O	-0.281
5	H	0.123
6	H	0.150
7	H	0.150
8	H	0.181
9	H	0.294

	x	y	z	Total
	1.213	-1.101	0.000	1.638
CHELPG
AIM
ESP

	x	y	z
x	5.514	0.228	0.000
y	0.228	6.318	0.000
z	0.000	0.000	3.758

<r²>	74.481
(<r²>)^1/2	8.630

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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