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	hartrees
Energy at 0K	-209.035556
Energy at 298.15K	-209.041804
HF Energy	-209.035556
Nuclear repulsion energy	121.113352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3611	3587	35.69
2	A'	3432	3410	4.70
3	A'	3080	3060	8.64
4	A'	2981	2962	5.72
5	A'	1676	1665	224.31
6	A'	1430	1421	24.28
7	A'	1384	1375	58.51
8	A'	1333	1324	0.63
9	A'	1213	1205	84.85
10	A'	1060	1054	158.77
11	A'	975	969	47.64
12	A'	851	846	1.84
13	A'	531	527	37.17
14	A'	409	406	1.77
15	A"	3042	3022	3.95
16	A"	1419	1409	9.08
17	A"	1025	1018	4.77
18	A"	809	804	21.93
19	A"	615	611	107.20
20	A"	511	507	17.78
21	A"	118	117	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.130	0.000
C2	0.953	-1.031	0.000
N3	0.241	1.384	0.000
O4	-1.296	-0.295	0.000
H5	1.992	-0.686	0.000
H6	0.779	-1.660	0.884
H7	0.779	-1.660	-0.884
H8	1.247	1.568	0.000
H9	-1.836	0.521	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5015	1.2768	1.3636	2.1526	2.1428	2.1428	1.9039	1.8771
C2	1.5015		2.5171	2.3661	1.0948	1.0989	1.0989	2.6154	3.1914
N3	1.2768	2.5171		2.2757	2.7111	3.2148	3.2148	1.0233	2.2488
O4	1.3636	2.3661	2.2757		3.3110	2.6364	2.6364	3.1526	0.9784
H5	2.1526	1.0948	2.7111	3.3110		1.7892	1.7892	2.3739	4.0137
H6	2.1428	1.0989	3.2148	2.6364	1.7892		1.7677	3.3796	3.5180
H7	2.1428	1.0989	3.2148	2.6364	1.7892	1.7677		3.3796	3.5180
H8	1.9039	2.6154	1.0233	3.1526	2.3739	3.3796	3.3796		3.2562
H9	1.8771	3.1914	2.2488	0.9784	4.0137	3.5180	3.5180	3.2562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.045	C1	C2	H6	110.016
C1	C2	H7	110.016	C1	N3	H8	111.260
C1	O4	H9	105.359	C2	C1	N3	129.730
C2	C1	O4	111.250	N3	C1	O4	119.020
H5	C2	H6	109.295	H5	C2	H7	109.295
H6	C2	H7	107.084

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

using model chemistry: PBEPBE/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	0.392
2	C	-0.458
3	N	-0.511
4	O	-0.310
5	H	0.235
6	H	0.201
7	H	0.201
8	H	0.066
9	H	0.183

	x	y	z	Total
	1.120	-1.127	0.000	1.589
CHELPG
AIM
ESP

	x	y	z
x	6.714	0.028	0.000
y	0.028	7.380	0.000
z	0.000	0.000	4.702

<r²>	75.667
(<r²>)^1/2	8.699

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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