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	hartrees
Energy at 0K	-209.282993
Energy at 298.15K	-209.289348
HF Energy	-209.282993
Nuclear repulsion energy	121.823583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3761	3761	52.01
2	A'	3529	3529	6.77
3	A'	3133	3133	10.90
4	A'	3041	3041	5.75
5	A'	1730	1730	252.89
6	A'	1486	1486	24.64
7	A'	1432	1432	55.56
8	A'	1389	1389	7.85
9	A'	1255	1255	90.19
10	A'	1095	1095	165.85
11	A'	1015	1015	57.74
12	A'	868	868	1.57
13	A'	552	552	37.93
14	A'	426	426	1.85
15	A"	3098	3098	5.54
16	A"	1476	1476	8.57
17	A"	1069	1069	5.71
18	A"	841	841	26.14
19	A"	626	626	111.71
20	A"	525	525	26.19
21	A"	128	128	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.923	-1.051	0.000
N3	0.280	1.366	0.000
O4	-1.297	-0.256	0.000
H5	1.963	-0.736	0.000
H6	0.733	-1.670	0.878
H7	0.733	-1.670	-0.878
H8	1.281	1.529	0.000
H9	-1.829	0.551	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5003	1.2655	1.3536	2.1459	2.1342	2.1342	1.8954	1.8769
C2	1.5003		2.5014	2.3573	1.0867	1.0905	1.0905	2.6050	3.1846
N3	1.2655	2.5014		2.2621	2.6928	3.1927	3.1927	1.0145	2.2610
O4	1.3536	2.3573	2.2621		3.2943	2.6248	2.6248	3.1355	0.9675
H5	2.1459	1.0867	2.6928	3.2943		1.7757	1.7757	2.3653	4.0045
H6	2.1342	1.0905	3.1927	2.6248	1.7757		1.7559	3.3619	3.5031
H7	2.1342	1.0905	3.1927	2.6248	1.7757	1.7559		3.3619	3.5031
H8	1.8954	2.6050	1.0145	3.1355	2.3653	3.3619	3.3619		3.2604
H9	1.8769	3.1846	2.2610	0.9675	4.0045	3.5031	3.5031	3.2604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.083	C1	C2	H6	109.914
C1	C2	H7	109.914	C1	N3	H8	112.000
C1	O4	H9	106.743	C2	C1	N3	129.291
C2	C1	O4	111.275	N3	C1	O4	119.434
H5	C2	H6	109.301	H5	C2	H7	109.301
H6	C2	H7	107.243

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

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

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	0.792
2	C	-0.246
3	N	-0.910
4	O	-0.574
5	H	0.154
6	H	0.163
7	H	0.163
8	H	0.193
9	H	0.265

	x	y	z	Total
	1.137	-1.162	0.000	1.625
CHELPG
AIM
ESP

	x	y	z
x	6.169	0.094	0.000
y	0.094	6.906	0.000
z	0.000	0.000	4.391

<r²>	75.037
(<r²>)^1/2	8.662

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

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

States and conformations

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