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	hartrees
Energy at 0K	-209.288637
Energy at 298.15K	-209.294997
HF Energy	-209.288637
Nuclear repulsion energy	121.775407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3737	3616	51.56
2	A'	3522	3408	6.74
3	A'	3136	3034	10.77
4	A'	3045	2946	5.88
5	A'	1728	1671	251.61
6	A'	1484	1436	24.41
7	A'	1432	1385	56.90
8	A'	1388	1343	7.06
9	A'	1254	1214	86.82
10	A'	1097	1061	163.98
11	A'	1016	983	62.54
12	A'	867	839	1.38
13	A'	550	532	37.22
14	A'	425	412	1.84
15	A"	3100	3000	5.48
16	A"	1474	1427	8.26
17	A"	1072	1037	5.55
18	A"	841	814	27.13
19	A"	624	604	105.29
20	A"	525	508	28.91
21	A"	129	125	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.932	-1.043	0.000
N3	0.268	1.369	0.000
O4	-1.295	-0.268	0.000
H5	1.969	-0.719	0.000
H6	0.747	-1.663	0.878
H7	0.747	-1.663	-0.878
H8	1.268	1.540	0.000
H9	-1.834	0.536	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4999	1.2658	1.3558	2.1448	2.1333	2.1333	1.8947	1.8784
C2	1.4999		2.5020	2.3583	1.0866	1.0904	1.0904	2.6053	3.1854
N3	1.2658	2.5020		2.2637	2.6930	3.1927	3.1927	1.0141	2.2612
O4	1.3558	2.3583	2.2637		3.2952	2.6247	2.6247	3.1367	0.9682
H5	2.1448	1.0866	2.6930	3.2952		1.7761	1.7761	2.3654	4.0049
H6	2.1333	1.0904	3.1927	2.6247	1.7761		1.7562	3.3618	3.5032
H7	2.1333	1.0904	3.1927	2.6247	1.7761	1.7562		3.3618	3.5032
H8	1.8947	2.6053	1.0141	3.1367	2.3654	3.3618	3.3618		3.2603
H9	1.8784	3.1854	2.2612	0.9682	4.0049	3.5032	3.5032	3.2603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.033	C1	C2	H6	109.884
C1	C2	H7	109.884	C1	N3	H8	111.943
C1	O4	H9	106.658	C2	C1	N3	129.368
C2	C1	O4	111.246	N3	C1	O4	119.386
H5	C2	H6	109.343	H5	C2	H7	109.343
H6	C2	H7	107.274

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

using model chemistry: B3LYP/aug-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	0.434
2	C	-0.458
3	N	-0.530
4	O	-0.346
5	H	0.222
6	H	0.214
7	H	0.214
8	H	0.070
9	H	0.181

	x	y	z	Total
	1.137	-1.149	0.000	1.616
CHELPG
AIM
ESP

	x	y	z
x	6.333	0.084	0.000
y	0.084	7.030	0.000
z	0.000	0.000	4.530

<r²>	75.077
(<r²>)^1/2	8.665

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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