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	hartrees
Energy at 0K	-206.438735
Energy at 298.15K
HF Energy	-206.438735
Nuclear repulsion energy	118.872869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3839	3839	9.66
2	A'	3593	3593	7.56
3	A'	3561	3561	0.78
4	A'	3378	3378	1.24
5	A'	1861	1861	98.32
6	A'	1672	1672	17.77
7	A'	1615	1615	32.83
8	A'	1551	1551	3.01
9	A'	1396	1396	38.17
10	A'	1223	1223	111.33
11	A'	1083	1083	13.33
12	A'	910	910	0.48
13	A'	507	507	26.14
14	A'	392	392	1.58
15	A"	3538	3538	1.17
16	A"	1663	1663	4.13
17	A"	1139	1139	9.65
18	A"	866	866	23.82
19	A"	660	660	99.09
20	A"	508	508	1.09
21	A"	55i	55i	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.128	0.000
C2	0.985	-1.049	0.000
N3	0.225	1.412	0.000
O4	-1.325	-0.306	0.000
H5	2.016	-0.680	0.000
H6	0.825	-1.672	0.889
H7	0.825	-1.672	-0.889
H8	1.281	1.539	0.000
H9	-1.827	0.579	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5349	1.3035	1.3947	2.1718	2.1705	2.1705	1.9058	1.8821
C2	1.5349		2.5757	2.4268	1.0952	1.0970	1.0970	2.6057	3.2493
N3	1.3035	2.5757		2.3144	2.7537	3.2652	3.2652	1.0630	2.2153
O4	1.3947	2.4268	2.3144		3.3622	2.6981	2.6981	3.1933	1.0172
H5	2.1718	1.0952	2.7537	3.3622		1.7868	1.7868	2.3383	4.0441
H6	2.1705	1.0970	3.2652	2.6981	1.7868		1.7774	3.3635	3.5903
H7	2.1705	1.0970	3.2652	2.6981	1.7868	1.7774		3.3635	3.5903
H8	1.9058	2.6057	1.0630	3.1933	2.3383	3.3635	3.3635		3.2531
H9	1.8821	3.2493	2.2153	1.0172	4.0441	3.5903	3.5903	3.2531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.211	C1	C2	H6	110.002
C1	C2	H7	110.002	C1	N3	H8	106.845
C1	O4	H9	101.433	C2	C1	N3	130.139
C2	C1	O4	111.775	N3	C1	O4	118.086
H5	C2	H6	109.186	H5	C2	H7	109.186
H6	C2	H7	108.215

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

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

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	0.185
2	C	-0.230
3	N	-0.346
4	O	-0.240
5	H	0.082
6	H	0.093
7	H	0.093
8	H	0.146
9	H	0.216

	x	y	z	Total
	0.997	-0.838	0.000	1.302
CHELPG
AIM
ESP

	x	y	z
x	3.299	0.319	0.000
y	0.319	3.367	0.000
z	0.000	0.000	1.183

<r²>	76.364
(<r²>)^1/2	8.739

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

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

States and conformations

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