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	hartrees
Energy at 0K	-209.145928
Energy at 298.15K
HF Energy	-209.145928
Nuclear repulsion energy	122.007021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3848	3848	53.14
2	A'	3581	3581	2.89
3	A'	3173	3173	11.39
4	A'	3069	3069	5.48
5	A'	1786	1786	232.55
6	A'	1489	1489	39.78
7	A'	1465	1465	61.33
8	A'	1394	1394	0.09
9	A'	1277	1277	97.35
10	A'	1125	1125	178.82
11	A'	1023	1023	24.33
12	A'	885	885	2.37
13	A'	559	559	39.94
14	A'	430	430	1.84
15	A"	3148	3148	5.74
16	A"	1473	1473	7.54
17	A"	1072	1072	10.25
18	A"	853	853	21.65
19	A"	643	643	123.08
20	A"	530	530	20.25
21	A"	23i	23i	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.133	0.000
C2	0.892	-1.076	0.000
N3	0.314	1.360	0.000
O4	-1.298	-0.222	0.000
H5	1.944	-0.790	0.000
H6	0.683	-1.689	0.881
H7	0.683	-1.689	-0.881
H8	1.322	1.480	0.000
H9	-1.797	0.603	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5025	1.2660	1.3454	2.1521	2.1358	2.1358	1.8872	1.8575
C2	1.5025		2.5033	2.3503	1.0902	1.0933	1.0933	2.5923	3.1699
N3	1.2660	2.5033		2.2580	2.6980	3.1944	3.1944	1.0149	2.2427
O4	1.3454	2.3503	2.2580		3.2912	2.6174	2.6174	3.1239	0.9639
H5	2.1521	1.0902	2.6980	3.2912		1.7814	1.7814	2.3544	3.9920
H6	2.1358	1.0933	3.1944	2.6174	1.7814		1.7622	3.3506	3.4895
H7	2.1358	1.0933	3.1944	2.6174	1.7814	1.7622		3.3506	3.4895
H8	1.8872	2.5923	1.0149	3.1239	2.3544	3.3506	3.3506		3.2400
H9	1.8575	3.1699	2.2427	0.9639	3.9920	3.4895	3.4895	3.2400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.218	C1	C2	H6	109.726
C1	C2	H7	109.726	C1	N3	H8	111.186
C1	O4	H9	105.911	C2	C1	N3	129.235
C2	C1	O4	111.113	N3	C1	O4	119.652
H5	C2	H6	109.344	H5	C2	H7	109.344
H6	C2	H7	107.401

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	0.397
2	C	-0.500
3	N	-0.554
4	O	-0.403
5	H	0.149
6	H	0.171
7	H	0.171
8	H	0.244
9	H	0.323

	x	y	z	Total
	0.927	-1.125	0.000	1.457
CHELPG
AIM
ESP

	x	y	z
x	5.219	0.228	0.000
y	0.228	5.705	0.000
z	0.000	0.000	3.320

<r²>	74.171
(<r²>)^1/2	8.612

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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