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	hartrees
Energy at 0K	-207.809323
Energy at 298.15K	-207.815635
HF Energy	-207.809323
Nuclear repulsion energy	120.856135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3532	3402	17.19
2	A'	3439	3313	1.64
3	A'	3187	3070	8.59
4	A'	3088	2974	2.77
5	A'	1766	1702	147.89
6	A'	1538	1481	36.03
7	A'	1462	1408	67.86
8	A'	1436	1383	1.78
9	A'	1247	1201	110.96
10	A'	1087	1047	158.13
11	A'	1018	981	93.79
12	A'	862	831	1.17
13	A'	541	521	43.74
14	A'	404	389	3.17
15	A"	3155	3040	3.49
16	A"	1534	1478	11.02
17	A"	1113	1073	18.13
18	A"	859	827	33.89
19	A"	662	638	168.68
20	A"	528	508	24.62
21	A"	105	101	1.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.137	0.000
C2	1.033	-0.953	0.000
N3	0.126	1.400	0.000
O4	-1.264	-0.410	0.000
H5	2.043	-0.540	0.000
H6	0.894	-1.586	0.883
H7	0.894	-1.586	-0.883
H8	1.097	1.735	0.000
H9	-1.901	0.353	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5019	1.2688	1.3768	2.1525	2.1324	2.1324	1.9379	1.9136
C2	1.5019		2.5216	2.3598	1.0916	1.0950	1.0950	2.6886	3.2118
N3	1.2688	2.5216		2.2817	2.7271	3.2066	3.2066	1.0270	2.2822
O4	1.3768	2.3598	2.2817		3.3093	2.6108	2.6108	3.1892	0.9942
H5	2.1525	1.0916	2.7271	3.3093		1.7873	1.7873	2.4635	4.0445
H6	2.1324	1.0950	3.2066	2.6108	1.7873		1.7657	3.4419	3.5144
H7	2.1324	1.0950	3.2066	2.6108	1.7873	1.7657		3.4419	3.5144
H8	1.9379	2.6886	1.0270	3.1892	2.4635	3.4419	3.4419		3.3018
H9	1.9136	3.2118	2.2822	0.9942	4.0445	3.5144	3.5144	3.3018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.203	C1	C2	H6	109.397
C1	C2	H7	109.397	C1	N3	H8	114.745
C1	O4	H9	106.515	C2	C1	N3	130.838
C2	C1	O4	110.038	N3	C1	O4	119.124
H5	C2	H6	109.650	H5	C2	H7	109.650
H6	C2	H7	107.466

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

using model chemistry: HSEh1PBE/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	0.522
2	C	-0.675
3	N	-0.650
4	O	-0.576
5	H	0.221
6	H	0.256
7	H	0.256
8	H	0.271
9	H	0.375

	x	y	z	Total
	1.370	-0.528	0.000	1.469
CHELPG
AIM
ESP

	x	y	z
x	4.689	0.249	0.000
y	0.249	5.196	0.000
z	0.000	0.000	2.369

<r²>	75.271
(<r²>)^1/2	8.676

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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