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	hartrees
Energy at 0K	-209.127301
Energy at 298.15K	-209.133603
HF Energy	-209.127301
Nuclear repulsion energy	120.239816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3569	3434	15.59
2	A'	3458	3327	4.58
3	A'	3164	3044	16.88
4	A'	3063	2947	7.88
5	A'	1721	1656	170.46
6	A'	1535	1477	31.60
7	A'	1462	1407	36.55
8	A'	1419	1365	19.22
9	A'	1236	1189	94.51
10	A'	1085	1044	123.66
11	A'	1015	977	126.65
12	A'	863	830	1.45
13	A'	531	511	44.94
14	A'	408	393	3.09
15	A"	3137	3019	9.18
16	A"	1526	1468	9.49
17	A"	1104	1062	10.26
18	A"	852	820	38.16
19	A"	649	625	194.26
20	A"	522	502	15.69
21	A"	115	110	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.130	0.000
C2	1.061	-0.934	0.000
N3	0.094	1.412	0.000
O4	-1.264	-0.436	0.000
H5	2.059	-0.490	0.000
H6	0.950	-1.572	0.882
H7	0.950	-1.572	-0.882
H8	1.056	1.764	0.000
H9	-1.925	0.295	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5030	1.2845	1.3854	2.1499	2.1400	2.1400	1.9455	1.9325
C2	1.5030		2.5369	2.3783	1.0918	1.0946	1.0946	2.6982	3.2296
N3	1.2845	2.5369		2.2930	2.7338	3.2269	3.2269	1.0247	2.3078
O4	1.3854	2.3783	2.2930		3.3234	2.6406	2.6406	3.1977	0.9854
H5	2.1499	1.0918	2.7338	3.3234		1.7831	1.7831	2.4668	4.0606
H6	2.1400	1.0946	3.2269	2.6406	1.7831		1.7645	3.4528	3.5401
H7	2.1400	1.0946	3.2269	2.6406	1.7831	1.7645		3.4528	3.5401
H8	1.9455	2.6982	1.0247	3.1977	2.4668	3.4528	3.4528		3.3241
H9	1.9325	3.2296	2.3078	0.9854	4.0606	3.5401	3.5401	3.3241

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.908	C1	C2	H6	109.947
C1	C2	H7	109.947	C1	N3	H8	114.344
C1	O4	H9	108.015	C2	C1	N3	130.882
C2	C1	O4	110.789	N3	C1	O4	118.329
H5	C2	H6	109.275	H5	C2	H7	109.275
H6	C2	H7	107.415

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

using model chemistry: TPSSh/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	0.368
2	C	-0.468
3	N	-0.537
4	O	-0.572
5	H	0.160
6	H	0.195
7	H	0.195
8	H	0.270
9	H	0.389

	x	y	z	Total
	1.568	-0.594	0.000	1.677
CHELPG
AIM
ESP

	x	y	z
x	5.111	0.245	0.000
y	0.245	5.809	0.000
z	0.000	0.000	2.682

<r²>	76.185
(<r²>)^1/2	8.728

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

using model chemistry: TPSSh/6-31G

States and conformations

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