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	hartrees
Energy at 0K	-209.291295
Energy at 298.15K	-209.297615
HF Energy	-209.291295
Nuclear repulsion energy	121.645578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3715	3715	41.16
2	A'	3499	3499	2.92
3	A'	3137	3137	13.78
4	A'	3042	3042	7.19
5	A'	1724	1724	226.99
6	A'	1492	1492	24.02
7	A'	1435	1435	55.35
8	A'	1389	1389	5.97
9	A'	1250	1250	83.82
10	A'	1097	1097	163.71
11	A'	1011	1011	58.23
12	A'	864	864	1.32
13	A'	537	537	40.56
14	A'	409	409	1.47
15	A"	3102	3102	7.49
16	A"	1483	1483	7.70
17	A"	1067	1067	4.74
18	A"	842	842	24.31
19	A"	633	633	117.87
20	A"	520	520	17.13
21	A"	128	128	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
C2	0.937	-1.042	0.000
N3	0.260	1.373	0.000
O4	-1.295	-0.274	0.000
H5	1.973	-0.709	0.000
H6	0.755	-1.662	0.880
H7	0.755	-1.662	-0.880
H8	1.263	1.540	0.000
H9	-1.828	0.537	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5007	1.2694	1.3566	2.1442	2.1351	2.1351	1.8926	1.8723
C2	1.5007		2.5080	2.3597	1.0884	1.0920	1.0920	2.6024	3.1833
N3	1.2694	2.5080		2.2652	2.6962	3.1988	3.1988	1.0171	2.2491
O4	1.3566	2.3597	2.2652		3.2964	2.6270	2.6270	3.1361	0.9703
H5	2.1442	1.0884	2.6962	3.2964		1.7795	1.7795	2.3584	3.9996
H6	2.1351	1.0920	3.1988	2.6270	1.7795		1.7602	3.3596	3.5041
H7	2.1351	1.0920	3.1988	2.6270	1.7795	1.7602		3.3596	3.5041
H8	1.8926	2.6024	1.0171	3.1361	2.3584	3.3596	3.3596		3.2498
H9	1.8723	3.1833	2.2491	0.9703	3.9996	3.5041	3.5041	3.2498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.819	C1	C2	H6	109.871
C1	C2	H7	109.871	C1	N3	H8	111.260
C1	O4	H9	105.954	C2	C1	N3	129.562
C2	C1	O4	111.252	N3	C1	O4	119.187
H5	C2	H6	109.404	H5	C2	H7	109.404
H6	C2	H7	107.405

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

using model chemistry: TPSSh/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	0.171
2	C	-0.117
3	N	-0.309
4	O	-0.288
5	H	0.045
6	H	0.072
7	H	0.072
8	H	0.139
9	H	0.216

	x	y	z	Total
	1.084	-1.098	0.000	1.543
CHELPG
AIM
ESP

	x	y	z
x	5.937	0.107	0.000
y	0.107	6.594	0.000
z	0.000	0.000	4.013

<r²>	74.901
(<r²>)^1/2	8.655

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

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