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	hartrees
Energy at 0K	-209.149871
Energy at 298.15K	-209.156232
HF Energy	-209.149871
Nuclear repulsion energy	121.934724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3820	3634	47.75
2	A'	3582	3409	1.37
3	A'	3196	3041	10.62
4	A'	3088	2938	4.72
5	A'	1793	1706	233.43
6	A'	1501	1428	30.46
7	A'	1472	1401	75.48
8	A'	1400	1332	0.15
9	A'	1278	1216	103.86
10	A'	1124	1069	180.26
11	A'	1023	973	24.87
12	A'	892	849	2.30
13	A'	555	528	42.81
14	A'	426	406	1.97
15	A"	3166	3012	5.11
16	A"	1486	1414	8.61
17	A"	1076	1023	11.81
18	A"	852	811	21.95
19	A"	645	614	146.21
20	A"	527	501	19.11
21	A"	123	117	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.915	-1.056	0.000
N3	0.281	1.369	0.000
O4	-1.292	-0.253	0.000
H5	1.961	-0.749	0.000
H6	0.720	-1.673	0.880
H7	0.720	-1.673	-0.880
H8	1.286	1.514	0.000
H9	-1.806	0.567	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4994	1.2687	1.3484	2.1496	2.1334	2.1334	1.8877	1.8577
C2	1.4994		2.5064	2.3488	1.0893	1.0925	1.0925	2.5961	3.1682
N3	1.2687	2.5064		2.2598	2.7036	3.1973	3.1973	1.0155	2.2359
O4	1.3484	2.3488	2.2598		3.2904	2.6152	2.6152	3.1256	0.9676
H5	2.1496	1.0893	2.7036	3.2904		1.7795	1.7795	2.3615	3.9900
H6	2.1334	1.0925	3.1973	2.6152	1.7795		1.7596	3.3543	3.4889
H7	2.1334	1.0925	3.1973	2.6152	1.7795	1.7596		3.3543	3.4889
H8	1.8877	2.5961	1.0155	3.1256	2.3615	3.3543	3.3543		3.2339
H9	1.8577	3.1682	2.2359	0.9676	3.9900	3.4889	3.4889	3.2339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.288	C1	C2	H6	109.797
C1	C2	H7	109.797	C1	N3	H8	110.979
C1	O4	H9	105.482	C2	C1	N3	129.590
C2	C1	O4	111.021	N3	C1	O4	119.388
H5	C2	H6	109.295	H5	C2	H7	109.295
H6	C2	H7	107.279

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

using model chemistry: mPW1PW91/6-31G**

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	0.479
2	C	-0.443
3	N	-0.601
4	O	-0.507
5	H	0.144
6	H	0.171
7	H	0.171
8	H	0.247
9	H	0.340

	x	y	z	Total
	1.070	-1.048	0.000	1.498
CHELPG
AIM
ESP

	x	y	z
x	5.038	0.254	0.000
y	0.254	5.613	0.000
z	0.000	0.000	2.948

<r²>	74.253
(<r²>)^1/2	8.617

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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