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	hartrees
Energy at 0K	-209.164938
Energy at 298.15K	-209.171203
HF Energy	-209.164938
Nuclear repulsion energy	121.309554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3669	3619	33.07
2	A'	3455	3408	2.82
3	A'	3094	3052	14.06
4	A'	2996	2955	8.77
5	A'	1685	1662	216.94
6	A'	1455	1435	24.86
7	A'	1401	1382	51.18
8	A'	1358	1340	2.37
9	A'	1233	1216	84.40
10	A'	1074	1059	157.92
11	A'	989	976	61.28
12	A'	848	836	1.57
13	A'	540	533	35.85
14	A'	418	412	1.75
15	A"	3057	3015	8.02
16	A"	1445	1425	7.90
17	A"	1043	1028	4.93
18	A"	817	806	21.51
19	A"	623	615	114.28
20	A"	515	508	16.87
21	A"	113	111	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.939	-1.043	0.000
N3	0.261	1.377	0.000
O4	-1.300	-0.276	0.000
H5	1.978	-0.711	0.000
H6	0.759	-1.667	0.882
H7	0.759	-1.667	-0.882
H8	1.266	1.542	0.000
H9	-1.831	0.537	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5036	1.2728	1.3621	2.1502	2.1416	2.1416	1.8954	1.8751
C2	1.5036		2.5131	2.3662	1.0910	1.0949	1.0949	2.6053	3.1887
N3	1.2728	2.5131		2.2740	2.7032	3.2078	3.2078	1.0183	2.2547
O4	1.3621	2.3662	2.2740		3.3065	2.6356	2.6356	3.1448	0.9714
H5	2.1502	1.0910	2.7032	3.3065		1.7828	1.7828	2.3625	4.0083
H6	2.1416	1.0949	3.2078	2.6356	1.7828		1.7631	3.3660	3.5126
H7	2.1416	1.0949	3.2078	2.6356	1.7828	1.7631		3.3660	3.5126
H8	1.8954	2.6053	1.0183	3.1448	2.3625	3.3660	3.3660		3.2561
H9	1.8751	3.1887	2.2547	0.9714	4.0083	3.5126	3.5126	3.2561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.931	C1	C2	H6	110.005
C1	C2	H7	110.005	C1	N3	H8	111.159
C1	O4	H9	105.727	C2	C1	N3	129.498
C2	C1	O4	111.222	N3	C1	O4	119.281
H5	C2	H6	109.291	H5	C2	H7	109.291
H6	C2	H7	107.240

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

using model chemistry: B97D3/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	0.174
2	C	-0.146
3	N	-0.307
4	O	-0.273
5	H	0.054
6	H	0.077
7	H	0.077
8	H	0.138
9	H	0.207

	x	y	z	Total
	1.053	-1.086	0.000	1.513
CHELPG
AIM
ESP

	x	y	z
x	6.100	0.085	0.000
y	0.085	6.734	0.000
z	0.000	0.000	4.092

<r²>	75.272
(<r²>)^1/2	8.676

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

using model chemistry: B97D3/Def2TZVPP

States and conformations

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