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	hartrees
Energy at 0K	-209.043425
Energy at 298.15K	-209.049799
HF Energy	-209.043425
Nuclear repulsion energy	122.218079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3791	3645	56.74
2	A'	3566	3428	8.02
3	A'	3167	3045	8.35
4	A'	3064	2946	4.32
5	A'	1760	1692	258.75
6	A'	1477	1420	25.59
7	A'	1447	1391	75.34
8	A'	1381	1328	0.59
9	A'	1261	1212	93.99
10	A'	1107	1065	173.88
11	A'	1016	977	34.26
12	A'	888	853	1.65
13	A'	552	530	40.37
14	A'	425	408	1.78
15	A"	3132	3011	3.52
16	A"	1464	1408	9.28
17	A"	1065	1024	6.76
18	A"	845	812	24.97
19	A"	632	608	108.88
20	A"	529	508	26.71
21	A"	129	124	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.130	0.000
C2	0.910	-1.054	0.000
N3	0.289	1.360	0.000
O4	-1.294	-0.245	0.000
H5	1.953	-0.746	0.000
H6	0.714	-1.671	0.879
H7	0.714	-1.671	-0.879
H8	1.292	1.505	0.000
H9	-1.810	0.571	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4933	1.2642	1.3468	2.1404	2.1272	2.1272	1.8870	1.8630
C2	1.4933		2.4930	2.3474	1.0876	1.0914	1.0914	2.5874	3.1685
N3	1.2642	2.4930		2.2546	2.6841	3.1847	3.1847	1.0134	2.2429
O4	1.3468	2.3474	2.2546		3.2850	2.6145	2.6145	3.1224	0.9657
H5	2.1404	1.0876	2.6841	3.2850		1.7786	1.7786	2.3457	3.9868
H6	2.1272	1.0914	3.1847	2.6145	1.7786		1.7574	3.3456	3.4884
H7	2.1272	1.0914	3.1847	2.6145	1.7786	1.7574		3.3456	3.4884
H8	1.8870	2.5874	1.0134	3.1224	2.3457	3.3456	3.3456		3.2398
H9	1.8630	3.1685	2.2429	0.9657	3.9868	3.4884	3.4884	3.2398

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.085	C1	C2	H6	109.795
C1	C2	H7	109.795	C1	N3	H8	111.427
C1	O4	H9	106.165	C2	C1	N3	129.221
C2	C1	O4	111.386	N3	C1	O4	119.393
H5	C2	H6	109.420	H5	C2	H7	109.420
H6	C2	H7	107.242

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

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	0.386
2	C	-0.513
3	N	-0.558
4	O	-0.321
5	H	0.261
6	H	0.236
7	H	0.236
8	H	0.083
9	H	0.190

	x	y	z	Total
	1.080	-1.199	0.000	1.613
CHELPG
AIM
ESP

	x	y	z
x	6.207	0.091	0.000
y	0.091	6.915	0.000
z	0.000	0.000	4.463

<r²>	74.436
(<r²>)^1/2	8.628

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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