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	hartrees
Energy at 0K	-209.163054
Energy at 298.15K	-209.169322
HF Energy	-209.163054
Nuclear repulsion energy	121.662967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3830	3666	59.56
2	A'	3575	3422	7.43
3	A'	3174	3039	10.87
4	A'	3066	2935	5.96
5	A'	1767	1692	266.50
6	A'	1469	1406	39.86
7	A'	1443	1381	60.63
8	A'	1373	1314	0.15
9	A'	1274	1220	89.45
10	A'	1123	1075	180.83
11	A'	1013	969	28.89
12	A'	886	848	0.99
13	A'	557	534	38.62
14	A'	429	411	2.52
15	A"	3147	3013	5.32
16	A"	1450	1388	9.06
17	A"	1058	1012	6.48
18	A"	847	811	27.48
19	A"	630	603	117.88
20	A"	533	510	20.82
21	A"	64	61	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.130	0.000
C2	0.919	-1.057	0.000
N3	0.283	1.369	0.000
O4	-1.297	-0.251	0.000
H5	1.966	-0.740	0.000
H6	0.723	-1.675	0.886
H7	0.723	-1.675	-0.886
H8	1.290	1.515	0.000
H9	-1.820	0.561	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5009	1.2714	1.3518	2.1501	2.1363	2.1363	1.8926	1.8705
C2	1.5009		2.5082	2.3577	1.0944	1.0977	1.0977	2.5981	3.1811
N3	1.2714	2.5082		2.2633	2.6987	3.2007	3.2007	1.0176	2.2529
O4	1.3518	2.3577	2.2633		3.2997	2.6249	2.6249	3.1323	0.9662
H5	2.1501	1.0944	2.6987	3.2997		1.7904	1.7904	2.3537	4.0037
H6	2.1363	1.0977	3.2007	2.6249	1.7904		1.7717	3.3584	3.4999
H7	2.1363	1.0977	3.2007	2.6249	1.7904	1.7717		3.3584	3.4999
H8	1.8926	2.5981	1.0176	3.1323	2.3537	3.3584	3.3584		3.2530
H9	1.8705	3.1811	2.2529	0.9662	4.0037	3.4999	3.4999	3.2530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.913	C1	C2	H6	109.612
C1	C2	H7	109.612	C1	N3	H8	111.064
C1	O4	H9	106.401	C2	C1	N3	129.393
C2	C1	O4	111.376	N3	C1	O4	119.231
H5	C2	H6	109.517	H5	C2	H7	109.517
H6	C2	H7	107.604

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

using model chemistry: wB97X-D/aug-cc-pVDZ

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	0.350
2	C	0.578
3	N	-0.303
4	O	-0.485
5	H	-0.183
6	H	-0.043
7	H	-0.043
8	H	-0.009
9	H	0.137

	x	y	z	Total
	1.130	-1.246	0.000	1.682
CHELPG
AIM
ESP

	x	y	z
x	6.157	0.114	0.000
y	0.114	6.935	0.000
z	0.000	0.000	4.488

<r²>	75.009
(<r²>)^1/2	8.661

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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