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	hartrees
Energy at 0K	-209.124189
Energy at 298.15K	-209.130555
HF Energy	-208.870451
Nuclear repulsion energy	121.870625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3768	3768	56.67
2	A'	3547	3547	5.42
3	A'	3170	3170	10.47
4	A'	3073	3073	5.63
5	A'	1732	1732	219.47
6	A'	1497	1497	24.02
7	A'	1449	1449	60.57
8	A'	1399	1399	3.84
9	A'	1263	1263	86.71
10	A'	1108	1108	173.65
11	A'	1023	1023	51.79
12	A'	876	876	1.05
13	A'	552	552	39.43
14	A'	426	426	1.63
15	A"	3139	3139	5.13
16	A"	1488	1488	8.36
17	A"	1077	1077	5.31
18	A"	849	849	25.95
19	A"	630	630	116.71
20	A"	527	527	22.54
21	A"	130	130	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
C2	0.926	-1.047	0.000
N3	0.274	1.369	0.000
O4	-1.295	-0.264	0.000
H5	1.962	-0.725	0.000
H6	0.738	-1.663	0.878
H7	0.738	-1.663	-0.878
H8	1.275	1.523	0.000
H9	-1.823	0.546	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4981	1.2680	1.3541	2.1412	2.1291	2.1291	1.8879	1.8699
C2	1.4981		2.5023	2.3549	1.0854	1.0887	1.0887	2.5934	3.1769
N3	1.2680	2.5023		2.2647	2.6904	3.1904	3.1904	1.0132	2.2531
O4	1.3541	2.3549	2.2647		3.2902	2.6193	2.6193	3.1306	0.9665
H5	2.1412	1.0854	2.6904	3.2902		1.7745	1.7745	2.3510	3.9935
H6	2.1291	1.0887	3.1904	2.6193	1.7745		1.7554	3.3479	3.4939
H7	2.1291	1.0887	3.1904	2.6193	1.7745	1.7554		3.3479	3.4939
H8	1.8879	2.5934	1.0132	3.1306	2.3510	3.3479	3.3479		3.2492
H9	1.8699	3.1769	2.2531	0.9665	3.9935	3.4939	3.4939	3.2492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.947	C1	C2	H6	109.774
C1	C2	H7	109.774	C1	N3	H8	111.209
C1	O4	H9	106.160	C2	C1	N3	129.357
C2	C1	O4	111.209	N3	C1	O4	119.434
H5	C2	H6	109.414	H5	C2	H7	109.414
H6	C2	H7	107.450

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

using model chemistry: B2PLYP/Def2TZVPP

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	0.202
2	C	-0.230
3	N	-0.318
4	O	-0.301
5	H	0.078
6	H	0.105
7	H	0.105
8	H	0.144
9	H	0.215

	x	y	z	Total
	1.123	-1.092	0.000	1.566
CHELPG
AIM
ESP

	x	y	z
x	5.804	0.151	0.000
y	0.151	6.460	0.000
z	0.000	0.000	3.987

<r²>	74.856
(<r²>)^1/2	8.652

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

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