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	hartrees
Energy at 0K	-209.027486
Energy at 298.15K	-209.033752
HF Energy	-209.027486
Nuclear repulsion energy	121.039808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3612	3571	32.44
2	A'	3433	3394	3.31
3	A'	3086	3051	9.84
4	A'	2987	2953	5.44
5	A'	1683	1664	214.77
6	A'	1436	1419	23.93
7	A'	1390	1374	58.71
8	A'	1339	1324	0.80
9	A'	1220	1206	90.59
10	A'	1060	1048	162.65
11	A'	978	967	48.70
12	A'	851	841	2.03
13	A'	535	528	39.58
14	A'	416	411	2.28
15	A"	3051	3016	4.59
16	A"	1425	1409	11.09
17	A"	1032	1020	6.15
18	A"	813	804	21.97
19	A"	622	615	133.09
20	A"	511	505	16.11
21	A"	121	120	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
C2	0.953	-1.032	0.000
N3	0.240	1.385	0.000
O4	-1.296	-0.296	0.000
H5	1.994	-0.687	0.000
H6	0.781	-1.661	0.885
H7	0.781	-1.661	-0.885
H8	1.247	1.570	0.000
H9	-1.836	0.521	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5035	1.2768	1.3641	2.1552	2.1460	2.1460	1.9045	1.8770
C2	1.5035		2.5199	2.3664	1.0960	1.0997	1.0997	2.6185	3.1926
N3	1.2768	2.5199		2.2765	2.7150	3.2180	3.2180	1.0243	2.2480
O4	1.3641	2.3664	2.2765		3.3128	2.6384	2.6384	3.1540	0.9797
H5	2.1552	1.0960	2.7150	3.3128		1.7896	1.7896	2.3778	4.0160
H6	2.1460	1.0997	3.2180	2.6384	1.7896		1.7703	3.3827	3.5210
H7	2.1460	1.0997	3.2180	2.6384	1.7896	1.7703		3.3827	3.5210
H8	1.9045	2.6185	1.0243	3.1540	2.3778	3.3827	3.3827		3.2565
H9	1.8770	3.1926	2.2480	0.9797	4.0160	3.5210	3.5210	3.2565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.033	C1	C2	H6	110.078
C1	C2	H7	110.078	C1	N3	H8	111.243
C1	O4	H9	105.238	C2	C1	N3	129.827
C2	C1	O4	111.128	N3	C1	O4	119.045
H5	C2	H6	109.181	H5	C2	H7	109.181
H6	C2	H7	107.201

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

using model chemistry: PBEPBEultrafine/TZVP

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	0.010
2	C	-0.373
3	N	-0.267
4	O	-0.247
5	H	0.122
6	H	0.149
7	H	0.149
8	H	0.177
9	H	0.281

	x	y	z	Total
	1.204	-1.022	0.000	1.579
CHELPG
AIM
ESP

	x	y	z
x	5.924	0.165	0.000
y	0.165	6.655	0.000
z	0.000	0.000	3.889

<r²>	75.657
(<r²>)^1/2	8.698

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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