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	hartrees
Energy at 0K	-208.029003
Energy at 298.15K	-208.035265
HF Energy	-208.029003
Nuclear repulsion energy	120.393418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3467	3335	9.33
2	A'	3381	3253	2.01
3	A'	3157	3037	11.53
4	A'	3069	2952	4.15
5	A'	1736	1670	138.72
6	A'	1542	1483	34.00
7	A'	1455	1400	42.66
8	A'	1427	1373	18.51
9	A'	1240	1193	100.53
10	A'	1084	1043	127.18
11	A'	1004	966	121.60
12	A'	841	809	1.17
13	A'	536	516	40.15
14	A'	401	385	2.89
15	A"	3125	3006	6.21
16	A"	1539	1480	8.95
17	A"	1112	1069	13.82
18	A"	851	819	32.55
19	A"	652	627	159.21
20	A"	520	500	22.57
21	A"	99	95	1.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.140	0.000
C2	1.044	-0.952	0.000
N3	0.118	1.406	0.000
O4	-1.267	-0.420	0.000
H5	2.051	-0.531	0.000
H6	0.910	-1.585	0.883
H7	0.910	-1.585	-0.883
H8	1.090	1.745	0.000
H9	-1.912	0.342	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5102	1.2714	1.3850	2.1583	2.1403	2.1403	1.9405	1.9223
C2	1.5102		2.5327	2.3716	1.0916	1.0948	1.0948	2.6972	3.2264
N3	1.2714	2.5327		2.2910	2.7370	3.2170	3.2170	1.0297	2.2909
O4	1.3850	2.3716	2.2910		3.3204	2.6222	2.6222	3.2002	0.9980
H5	2.1583	1.0916	2.7370	3.3204		1.7868	1.7868	2.4713	4.0581
H6	2.1403	1.0948	3.2170	2.6222	1.7868		1.7662	3.4497	3.5290
H7	2.1403	1.0948	3.2170	2.6222	1.7868	1.7662		3.4497	3.5290
H8	1.9405	2.6972	1.0297	3.2002	2.4713	3.4497	3.4497		3.3130
H9	1.9223	3.2264	2.2909	0.9980	4.0581	3.5290	3.5290	3.3130

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.085	C1	C2	H6	109.455
C1	C2	H7	109.455	C1	N3	H8	114.568
C1	O4	H9	106.410	C2	C1	N3	130.958
C2	C1	O4	109.919	N3	C1	O4	119.123
H5	C2	H6	109.622	H5	C2	H7	109.622
H6	C2	H7	107.530

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

using model chemistry: B3LYP/3-21G*

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	0.513
2	C	-0.602
3	N	-0.622
4	O	-0.557
5	H	0.196
6	H	0.230
7	H	0.230
8	H	0.252
9	H	0.359

	x	y	z	Total
	1.343	-0.495	0.000	1.431
CHELPG
AIM
ESP

	x	y	z
x	4.781	0.250	0.000
y	0.250	5.235	0.000
z	0.000	0.000	2.371

<r²>	75.794
(<r²>)^1/2	8.706

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

using model chemistry: B3LYP/3-21G*

States and conformations

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