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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	3636	52.01
2	A'	3529	3413	6.77
3	A'	3133	3030	10.90
4	A'	3041	2941	5.75
5	A'	1730	1673	252.89
6	A'	1486	1437	24.64
7	A'	1432	1385	55.56
8	A'	1389	1343	7.85
9	A'	1255	1214	90.19
10	A'	1095	1059	165.85
11	A'	1015	982	57.74
12	A'	868	839	1.57
13	A'	552	534	37.93
14	A'	426	412	1.85
15	A"	3098	2995	5.54
16	A"	1476	1427	8.57
17	A"	1069	1034	5.71
18	A"	841	813	26.14
19	A"	626	606	111.71
20	A"	525	508	26.19
21	A"	128	124	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: B3LYP/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: B3LYP/6-311+G(3df,2p)

States and conformations

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