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	hartrees
Energy at 0K	-208.051023
Energy at 298.15K	-208.057613
HF Energy	-208.051023
Nuclear repulsion energy	123.119281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4121	3735	98.80
2	A'	3780	3427	10.81
3	A'	3274	2968	19.85
4	A'	3185	2887	8.38
5	A'	1895	1718	341.18
6	A'	1602	1452	25.17
7	A'	1569	1422	77.74
8	A'	1508	1367	12.57
9	A'	1371	1243	95.19
10	A'	1205	1092	197.87
11	A'	1111	1007	49.25
12	A'	930	843	0.53
13	A'	598	542	42.39
14	A'	458	415	1.72
15	A"	3245	2941	11.84
16	A"	1592	1443	7.19
17	A"	1172	1063	9.07
18	A"	929	842	36.61
19	A"	667	604	105.21
20	A"	557	505	57.96
21	A"	152	138	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.136	0.000
C2	0.865	-1.088	0.000
N3	0.347	1.334	0.000
O4	-1.295	-0.184	0.000
H5	1.911	-0.825	0.000
H6	0.643	-1.687	0.874
H7	0.643	-1.687	-0.874
H8	1.340	1.438	0.000
H9	-1.798	0.614	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4986	1.2472	1.3338	2.1393	2.1213	2.1213	1.8684	1.8607
C2	1.4986		2.4764	2.3411	1.0792	1.0824	1.0824	2.5706	3.1605
N3	1.2472	2.4764		2.2363	2.6657	3.1585	3.1585	0.9978	2.2631
O4	1.3338	2.3411	2.2363		3.2696	2.6032	2.6032	3.0940	0.9438
H5	2.1393	1.0792	2.6657	3.2696		1.7653	1.7653	2.3343	3.9790
H6	2.1213	1.0824	3.1585	2.6032	1.7653		1.7477	3.3192	3.4666
H7	2.1213	1.0824	3.1585	2.6032	1.7653	1.7477		3.3192	3.4666
H8	1.8684	2.5706	0.9978	3.0940	2.3343	3.3192	3.3192		3.2444
H9	1.8607	3.1605	2.2631	0.9438	3.9790	3.4666	3.4666	3.2444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.129	C1	C2	H6	109.488
C1	C2	H7	109.488	C1	N3	H8	112.189
C1	O4	H9	108.354	C2	C1	N3	128.584
C2	C1	O4	111.358	N3	C1	O4	120.057
H5	C2	H6	109.502	H5	C2	H7	109.502
H6	C2	H7	107.665

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

using model chemistry: HF/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	0.367
2	C	-0.147
3	N	-0.440
4	O	-0.390
5	H	0.061
6	H	0.079
7	H	0.079
8	H	0.156
9	H	0.235

	x	y	z	Total
	1.069	-1.322	0.000	1.700
CHELPG
AIM
ESP

	x	y	z
x	5.189	0.231	0.000
y	0.231	5.992	0.000
z	0.000	0.000	3.799

<r²>	73.717
(<r²>)^1/2	8.586

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

using model chemistry: HF/Def2TZVPP

States and conformations

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