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	hartrees
Energy at 0K	-208.046058
Energy at 298.15K	-208.052639
HF Energy	-208.046058
Nuclear repulsion energy	123.083728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4108	3716	98.16
2	A'	3777	3417	12.88
3	A'	3271	2959	18.93
4	A'	3183	2879	8.15
5	A'	1889	1709	351.38
6	A'	1601	1448	23.84
7	A'	1567	1418	78.32
8	A'	1507	1364	13.66
9	A'	1369	1239	93.11
10	A'	1205	1090	193.72
11	A'	1111	1005	50.38
12	A'	929	840	0.50
13	A'	597	540	41.50
14	A'	458	414	1.83
15	A"	3242	2933	11.42
16	A"	1592	1440	7.16
17	A"	1172	1061	8.24
18	A"	927	839	35.75
19	A"	665	601	99.38
20	A"	557	503	59.18
21	A"	152	138	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.135	0.000
C2	0.867	-1.087	0.000
N3	0.344	1.335	0.000
O4	-1.295	-0.187	0.000
H5	1.913	-0.821	0.000
H6	0.646	-1.686	0.874
H7	0.646	-1.686	-0.874
H8	1.336	1.443	0.000
H9	-1.800	0.611	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4986	1.2481	1.3341	2.1389	2.1211	2.1211	1.8696	1.8616
C2	1.4986		2.4776	2.3415	1.0792	1.0825	1.0825	2.5726	3.1616
N3	1.2481	2.4776		2.2367	2.6664	3.1594	3.1594	0.9980	2.2633
O4	1.3341	2.3415	2.2367		3.2697	2.6032	2.6032	3.0950	0.9446
H5	2.1389	1.0792	2.6664	3.2697		1.7656	1.7656	2.3361	3.9796
H6	2.1211	1.0825	3.1594	2.6032	1.7656		1.7478	3.3211	3.4674
H7	2.1211	1.0825	3.1594	2.6032	1.7656	1.7478		3.3211	3.4674
H8	1.8696	2.5726	0.9980	3.0950	2.3361	3.3211	3.3211		3.2449
H9	1.8616	3.1616	2.2633	0.9446	3.9796	3.4674	3.4674	3.2449

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.104	C1	C2	H6	109.473
C1	C2	H7	109.473	C1	N3	H8	112.210
C1	O4	H9	108.355	C2	C1	N3	128.625
C2	C1	O4	111.368	N3	C1	O4	120.008
H5	C2	H6	109.528	H5	C2	H7	109.528
H6	C2	H7	107.666

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

using model chemistry: HF/daug-cc-pVTZ

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	0.677
2	C	-0.545
3	N	-1.213
4	O	-0.863
5	H	0.318
6	H	0.467
7	H	0.467
8	H	0.353
9	H	0.340

	x	y	z	Total
	1.067	-1.350	0.000	1.721
CHELPG
AIM
ESP

	x	y	z
x	5.527	0.183	0.000
y	0.183	6.327	0.000
z	0.000	0.000	4.184

<r²>	73.815
(<r²>)^1/2	8.592

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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