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	hartrees
Energy at 0K	-209.217002
Energy at 298.15K	-209.223301
HF Energy	-209.217002
Nuclear repulsion energy	121.462264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3711	3581	34.03
2	A'	3496	3373	0.45
3	A'	3149	3039	15.13
4	A'	3047	2941	7.90
5	A'	1737	1676	202.93
6	A'	1495	1443	23.21
7	A'	1443	1393	57.72
8	A'	1392	1343	2.93
9	A'	1257	1213	86.08
10	A'	1105	1066	162.21
11	A'	1011	976	41.44
12	A'	865	835	1.82
13	A'	535	517	39.98
14	A'	405	391	1.26
15	A"	3114	3005	8.67
16	A"	1484	1432	5.94
17	A"	1066	1029	6.44
18	A"	846	817	20.13
19	A"	635	613	117.82
20	A"	516	498	14.71
21	A"	119	114	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.929	-1.052	0.000
N3	0.268	1.377	0.000
O4	-1.296	-0.266	0.000
H5	1.972	-0.730	0.000
H6	0.742	-1.673	0.881
H7	0.742	-1.673	-0.881
H8	1.276	1.530	0.000
H9	-1.815	0.555	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5054	1.2730	1.3558	2.1521	2.1420	2.1420	1.8920	1.8633
C2	1.5054		2.5173	2.3597	1.0909	1.0945	1.0945	2.6047	3.1800
N3	1.2730	2.5173		2.2683	2.7099	3.2102	3.2102	1.0194	2.2389
O4	1.3558	2.3597	2.2683		3.3003	2.6286	2.6286	3.1365	0.9715
H5	2.1521	1.0909	2.7099	3.3003		1.7827	1.7827	2.3647	3.9986
H6	2.1420	1.0945	3.2102	2.6286	1.7827		1.7626	3.3646	3.5043
H7	2.1420	1.0945	3.2102	2.6286	1.7827	1.7626		3.3646	3.5043
H8	1.8920	2.6047	1.0194	3.1365	2.3647	3.3646	3.3646		3.2405
H9	1.8633	3.1800	2.2389	0.9715	3.9986	3.5043	3.5043	3.2405

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.969	C1	C2	H6	109.943
C1	C2	H7	109.943	C1	N3	H8	110.761
C1	O4	H9	105.186	C2	C1	N3	129.737
C2	C1	O4	111.019	N3	C1	O4	119.244
H5	C2	H6	109.318	H5	C2	H7	109.318
H6	C2	H7	107.269

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

using model chemistry: TPSSh/6-31G(2df,p)

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	0.437
2	C	-0.509
3	N	-0.560
4	O	-0.411
5	H	0.150
6	H	0.169
7	H	0.169
8	H	0.238
9	H	0.317

	x	y	z	Total
	0.948	-1.045	0.000	1.411
CHELPG
AIM
ESP

	x	y	z
x	5.397	0.179	0.000
y	0.179	5.861	0.000
z	0.000	0.000	3.345

<r²>	74.701
(<r²>)^1/2	8.643

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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