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	hartrees
Energy at 0K	-207.928665
Energy at 298.15K
HF Energy	-207.928665
Nuclear repulsion energy	120.679050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3544	3398	27.14
2	A'	3432	3291	3.64
3	A'	3147	3017	5.41
4	A'	3044	2918	1.10
5	A'	1784	1711	159.11
6	A'	1537	1473	33.01
7	A'	1461	1401	66.34
8	A'	1435	1375	1.99
9	A'	1244	1193	119.12
10	A'	1077	1032	163.60
11	A'	1017	975	87.77
12	A'	865	829	0.80
13	A'	544	522	45.18
14	A'	402	385	3.14
15	A"	3105	2977	1.34
16	A"	1526	1463	10.09
17	A"	1112	1066	20.66
18	A"	891	854	38.66
19	A"	665	637	183.75
20	A"	524	502	17.73
21	A"	120i	115i	1.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.140	0.000
C2	1.034	-0.957	0.000
N3	0.131	1.400	0.000
O4	-1.267	-0.408	0.000
H5	2.044	-0.545	0.000
H6	0.890	-1.586	0.883
H7	0.890	-1.586	-0.883
H8	1.103	1.737	0.000
H9	-1.914	0.346	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5076	1.2672	1.3807	2.1554	2.1331	2.1331	1.9408	1.9255
C2	1.5076		2.5243	2.3661	1.0904	1.0937	1.0937	2.6948	3.2239
N3	1.2672	2.5243		2.2862	2.7277	3.2050	3.2050	1.0281	2.3014
O4	1.3807	2.3661	2.2862		3.3138	2.6116	2.6116	3.1967	0.9940
H5	2.1554	1.0904	2.7277	3.3138		1.7875	1.7875	2.4681	4.0573
H6	2.1331	1.0937	3.2050	2.6116	1.7875		1.7662	3.4447	3.5182
H7	2.1331	1.0937	3.2050	2.6116	1.7875	1.7662		3.4447	3.5182
H8	1.9408	2.6948	1.0281	3.1967	2.4681	3.4447	3.4447		3.3223
H9	1.9255	3.2239	2.3014	0.9940	4.0573	3.5182	3.5182	3.3223

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.107	C1	C2	H6	109.136
C1	C2	H7	109.136	C1	N3	H8	115.064
C1	O4	H9	107.238	C2	C1	N3	130.730
C2	C1	O4	109.932	N3	C1	O4	119.338
H5	C2	H6	109.849	H5	C2	H7	109.849
H6	C2	H7	107.692

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

using model chemistry: M06-2X/3-21G

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	0.502
2	C	-0.614
3	N	-0.629
4	O	-0.591
5	H	0.204
6	H	0.241
7	H	0.241
8	H	0.268
9	H	0.378

	x	y	z	Total
	1.459	-0.475	0.000	1.534
CHELPG
AIM
ESP

	x	y	z
x	4.594	0.273	0.000
y	0.273	5.148	0.000
z	0.000	0.000	2.333

<r²>	75.590
(<r²>)^1/2	8.694

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

using model chemistry: M06-2X/3-21G

States and conformations

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