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	hartrees
Energy at 0K	-206.351888
Energy at 298.15K	-206.357663
HF Energy	-206.351888
Nuclear repulsion energy	116.513032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3469	3210	16.75
2	A'	3377	3124	0.62
3	A'	3308	3060	17.64
4	A'	3202	2963	0.02
5	A'	1682	1556	53.76
6	A'	1613	1493	34.53
7	A'	1513	1400	18.09
8	A'	1492	1380	8.32
9	A'	1315	1216	26.11
10	A'	1163	1076	80.52
11	A'	1030	953	16.39
12	A'	826	764	1.71
13	A'	466	431	23.23
14	A'	374	346	1.28
15	A"	3354	3103	0.20
16	A"	1614	1493	4.02
17	A"	1090	1008	5.26
18	A"	814	753	16.13
19	A"	672	622	84.13
20	A"	469	434	0.33
21	A"	52	48	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.128	0.000
C2	1.075	-1.002	0.000
N3	0.112	1.463	0.000
O4	-1.319	-0.411	0.000
H5	2.092	-0.561	0.000
H6	0.962	-1.644	0.899
H7	0.962	-1.644	-0.899
H8	1.179	1.663	0.000
H9	-1.877	0.475	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5601	1.3395	1.4251	2.2027	2.2079	2.2079	1.9355	1.9085
C2	1.5601		2.6468	2.4660	1.1083	1.1105	1.1105	2.6673	3.3006
N3	1.3395	2.6468		2.3582	2.8316	3.3445	3.3445	1.0858	2.2212
O4	1.4251	2.4660	2.3582		3.4143	2.7442	2.7442	3.2472	1.0465
H5	2.2027	1.1083	2.8316	3.4143		1.8050	1.8050	2.4042	4.1017
H6	2.2079	1.1105	3.3445	2.7442	1.8050		1.7981	3.4341	3.6543
H7	2.2079	1.1105	3.3445	2.7442	1.8050	1.7981		3.4341	3.6543
H8	1.9355	2.6673	1.0858	3.2472	2.4042	3.4341	3.4341		3.2792
H9	1.9085	3.3006	2.2212	1.0465	4.1017	3.6543	3.6543	3.2792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.116	C1	C2	H6	110.400
C1	C2	H7	110.400	C1	N3	H8	105.407
C1	O4	H9	99.964	C2	C1	N3	131.642
C2	C1	O4	111.314	N3	C1	O4	117.044
H5	C2	H6	108.879	H5	C2	H7	108.879
H6	C2	H7	108.114

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

using model chemistry: BLYP/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	0.142
2	C	-0.227
3	N	-0.326
4	O	-0.189
5	H	0.082
6	H	0.090
7	H	0.090
8	H	0.136
9	H	0.201

	x	y	z	Total
	0.814	-0.863	0.000	1.186
CHELPG
AIM
ESP

	x	y	z
x	3.576	0.253	0.000
y	0.253	3.624	0.000
z	0.000	0.000	1.250

<r²>	78.804
(<r²>)^1/2	8.877

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

using model chemistry: BLYP/STO-3G

States and conformations

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