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	hartrees
Energy at 0K	-207.953327
Energy at 298.15K	-207.959901
HF Energy	-207.953327
Nuclear repulsion energy	122.790739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4059	3647	92.84
2	A'	3787	3403	2.83
3	A'	3315	2978	21.23
4	A'	3226	2899	8.26
5	A'	1937	1741	328.57
6	A'	1629	1464	26.58
7	A'	1596	1434	77.98
8	A'	1531	1376	14.87
9	A'	1396	1254	108.12
10	A'	1220	1096	205.11
11	A'	1122	1008	41.72
12	A'	939	844	0.50
13	A'	598	538	45.61
14	A'	456	410	1.75
15	A"	3292	2958	12.20
16	A"	1617	1453	5.65
17	A"	1184	1064	13.81
18	A"	940	844	38.22
19	A"	676	607	156.44
20	A"	559	502	43.96
21	A"	147	132	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.137	0.000
C2	0.884	-1.078	0.000
N3	0.322	1.346	0.000
O4	-1.292	-0.209	0.000
H5	1.930	-0.802	0.000
H6	0.671	-1.681	0.875
H7	0.671	-1.681	-0.875
H8	1.315	1.471	0.000
H9	-1.806	0.592	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5021	1.2508	1.3376	2.1460	2.1265	2.1265	1.8730	1.8621
C2	1.5021		2.4876	2.3429	1.0816	1.0840	1.0840	2.5845	3.1657
N3	1.2508	2.4876		2.2409	2.6829	3.1702	3.1702	1.0011	2.2568
O4	1.3376	2.3429	2.2409		3.2759	2.6053	2.6053	3.1013	0.9518
H5	2.1460	1.0816	2.6829	3.2759		1.7670	1.7670	2.3543	3.9871
H6	2.1265	1.0840	3.1702	2.6053	1.7670		1.7498	3.3339	3.4742
H7	2.1265	1.0840	3.1702	2.6053	1.7670	1.7498		3.3339	3.4742
H8	1.8730	2.5845	1.0011	3.1013	2.3543	3.3339	3.3339		3.2419
H9	1.8621	3.1657	2.2568	0.9518	3.9871	3.4742	3.4742	3.2419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.278	C1	C2	H6	109.569
C1	C2	H7	109.569	C1	N3	H8	112.079
C1	O4	H9	107.661	C2	C1	N3	129.051
C2	C1	O4	111.053	N3	C1	O4	119.897
H5	C2	H6	109.362	H5	C2	H7	109.362
H6	C2	H7	107.625

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

using model chemistry: HF/6-31G*

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	0.589
2	C	-0.543
3	N	-0.724
4	O	-0.705
5	H	0.179
6	H	0.203
7	H	0.203
8	H	0.331
9	H	0.467

	x	y	z	Total
	1.193	-1.170	0.000	1.670
CHELPG
AIM
ESP

	x	y	z
x	4.536	0.355	0.000
y	0.355	5.270	0.000
z	0.000	0.000	2.821

<r²>	73.913
(<r²>)^1/2	8.597

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

using model chemistry: HF/6-31G*

States and conformations

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