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	hartrees
Energy at 0K	-209.217864
Energy at 298.15K	-209.224211
HF Energy	-209.217864
Nuclear repulsion energy	121.321722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3754	3614	50.45
2	A'	3538	3406	5.36
3	A'	3153	3035	11.93
4	A'	3056	2942	6.94
5	A'	1740	1675	267.26
6	A'	1489	1433	23.80
7	A'	1438	1384	65.04
8	A'	1389	1337	8.06
9	A'	1256	1209	85.21
10	A'	1103	1062	178.84
11	A'	1018	980	49.15
12	A'	872	839	1.46
13	A'	551	530	41.43
14	A'	427	411	2.06
15	A"	3122	3005	5.59
16	A"	1479	1424	10.09
17	A"	1067	1028	5.80
18	A"	838	806	29.36
19	A"	626	603	139.17
20	A"	525	505	24.38
21	A"	131	126	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.935	-1.048	0.000
N3	0.266	1.377	0.000
O4	-1.297	-0.270	0.000
H5	1.977	-0.723	0.000
H6	0.750	-1.669	0.882
H7	0.750	-1.669	-0.882
H8	1.270	1.545	0.000
H9	-1.839	0.537	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5054	1.2736	1.3582	2.1537	2.1413	2.1413	1.9003	1.8832
C2	1.5054		2.5160	2.3638	1.0914	1.0946	1.0946	2.6149	3.1948
N3	1.2736	2.5160		2.2712	2.7089	3.2085	3.2085	1.0181	2.2668
O4	1.3582	2.3638	2.2712		3.3052	2.6321	2.6321	3.1445	0.9720
H5	2.1537	1.0914	2.7089	3.3052		1.7826	1.7826	2.3758	4.0185
H6	2.1413	1.0946	3.2085	2.6321	1.7826		1.7644	3.3737	3.5143
H7	2.1413	1.0946	3.2085	2.6321	1.7826	1.7644		3.3737	3.5143
H8	1.9003	2.6149	1.0181	3.1445	2.3758	3.3737	3.3737		3.2688
H9	1.8832	3.1948	2.2668	0.9720	4.0185	3.5143	3.5143	3.2688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.065	C1	C2	H6	109.881
C1	C2	H7	109.881	C1	N3	H8	111.545
C1	O4	H9	106.659	C2	C1	N3	129.555
C2	C1	O4	111.170	N3	C1	O4	119.275
H5	C2	H6	109.269	H5	C2	H7	109.269
H6	C2	H7	107.397

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

using model chemistry: B3LYPultrafine/6-31+G**

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	0.251
2	C	-0.424
3	N	-0.521
4	O	-0.427
5	H	0.149
6	H	0.181
7	H	0.181
8	H	0.250
9	H	0.360

	x	y	z	Total
	1.302	-1.156	0.000	1.741
CHELPG
AIM
ESP

	x	y	z
x	5.712	0.207	0.000
y	0.207	6.681	0.000
z	0.000	0.000	4.007

<r²>	75.590
(<r²>)^1/2	8.694

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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