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	hartrees
Energy at 0K	-209.076574
Energy at 298.15K	-209.082926
HF Energy	-208.855846
Nuclear repulsion energy	121.732925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3762	3590	52.72
2	A'	3544	3383	4.93
3	A'	3173	3028	11.69
4	A'	3078	2938	6.02
5	A'	1732	1653	220.45
6	A'	1503	1435	23.04
7	A'	1452	1386	55.91
8	A'	1403	1339	5.75
9	A'	1270	1212	89.92
10	A'	1106	1055	165.43
11	A'	1027	981	64.00
12	A'	874	834	1.13
13	A'	554	529	41.20
14	A'	429	410	2.01
15	A"	3147	3004	5.93
16	A"	1489	1422	9.45
17	A"	1081	1032	4.91
18	A"	847	808	28.50
19	A"	618	590	138.01
20	A"	517	494	20.64
21	A"	123	118	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.937	-1.039	0.000
N3	0.259	1.374	0.000
O4	-1.293	-0.277	0.000
H5	1.972	-0.708	0.000
H6	0.755	-1.656	0.879
H7	0.755	-1.656	-0.879
H8	1.260	1.539	0.000
H9	-1.830	0.529	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4997	1.2686	1.3566	2.1429	2.1313	2.1313	1.8890	1.8725
C2	1.4997		2.5064	2.3565	1.0868	1.0896	1.0896	2.5987	3.1803
N3	1.2686	2.5064		2.2665	2.6953	3.1941	3.1941	1.0146	2.2534
O4	1.3566	2.3565	2.2665		3.2932	2.6216	2.6216	3.1338	0.9688
H5	2.1429	1.0868	2.6953	3.2932		1.7757	1.7757	2.3566	3.9977
H6	2.1313	1.0896	3.1941	2.6216	1.7757		1.7590	3.3526	3.4978
H7	2.1313	1.0896	3.1941	2.6216	1.7757	1.7590		3.3526	3.4978
H8	1.8890	2.5987	1.0146	3.1338	2.3566	3.3526	3.3526		3.2510
H9	1.8725	3.1803	2.2534	0.9688	3.9977	3.4978	3.4978	3.2510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.877	C1	C2	H6	109.785
C1	C2	H7	109.785	C1	N3	H8	111.164
C1	O4	H9	106.070	C2	C1	N3	129.564
C2	C1	O4	111.085	N3	C1	O4	119.352
H5	C2	H6	109.345	H5	C2	H7	109.345
H6	C2	H7	107.641

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

using model chemistry: B2PLYP/TZVP

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	0.085
2	C	-0.347
3	N	-0.293
4	O	-0.294
5	H	0.111
6	H	0.138
7	H	0.138
8	H	0.172
9	H	0.289

	x	y	z	Total
	1.274	-1.025	0.000	1.635
CHELPG
AIM
ESP

	x	y	z
x	5.537	0.243	0.000
y	0.243	6.309	0.000
z	0.000	0.000	3.761

<r²>	75.090
(<r²>)^1/2	8.665

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

using model chemistry: B2PLYP/TZVP

States and conformations

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