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	hartrees
Energy at 0K	-209.001279
Energy at 298.15K	-209.007651
HF Energy	-209.001279
Nuclear repulsion energy	122.113061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3783	3626	33.37
2	A'	3566	3418	1.64
3	A'	3173	3041	14.61
4	A'	3073	2945	6.46
5	A'	1782	1708	245.18
6	A'	1500	1438	28.20
7	A'	1466	1405	70.38
8	A'	1395	1337	0.20
9	A'	1298	1244	116.60
10	A'	1120	1074	189.01
11	A'	1023	981	29.41
12	A'	892	855	2.31
13	A'	556	533	45.49
14	A'	425	407	2.12
15	A"	3143	3012	7.78
16	A"	1485	1423	11.50
17	A"	1078	1033	10.82
18	A"	855	820	21.37
19	A"	661	633	164.89
20	A"	530	508	16.66
21	A"	120	115	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.921	-1.047	0.000
N3	0.270	1.368	0.000
O4	-1.288	-0.262	0.000
H5	1.966	-0.738	0.000
H6	0.731	-1.667	0.879
H7	0.731	-1.667	-0.879
H8	1.271	1.532	0.000
H9	-1.814	0.548	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4961	1.2654	1.3464	2.1501	2.1316	2.1316	1.8908	1.8610
C2	1.4961		2.5014	2.3445	1.0898	1.0928	1.0928	2.6022	3.1664
N3	1.2654	2.5014		2.2541	2.7044	3.1937	3.1937	1.0146	2.2389
O4	1.3464	2.3445	2.2541		3.2887	2.6120	2.6120	3.1244	0.9658
H5	2.1501	1.0898	2.7044	3.2887		1.7788	1.7788	2.3737	3.9931
H6	2.1316	1.0928	3.1937	2.6120	1.7788		1.7583	3.3614	3.4867
H7	2.1316	1.0928	3.1937	2.6120	1.7788	1.7583		3.3614	3.4867
H8	1.8908	2.6022	1.0146	3.1244	2.3737	3.3614	3.3614		3.2377
H9	1.8610	3.1664	2.2389	0.9658	3.9931	3.4867	3.4867	3.2377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.536	C1	C2	H6	109.865
C1	C2	H7	109.865	C1	N3	H8	111.585
C1	O4	H9	106.024	C2	C1	N3	129.682
C2	C1	O4	111.027	N3	C1	O4	119.291
H5	C2	H6	109.172	H5	C2	H7	109.172
H6	C2	H7	107.123

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

using model chemistry: PBE1PBE/6-311G*

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	0.365
2	C	-0.708
3	N	-0.584
4	O	-0.513
5	H	0.233
6	H	0.256
7	H	0.256
8	H	0.288
9	H	0.407

	x	y	z	Total
	1.145	-0.962	0.000	1.495
CHELPG
AIM
ESP

	x	y	z
x	5.198	0.171	0.000
y	0.171	5.836	0.000
z	0.000	0.000	3.206

<r²>	74.374
(<r²>)^1/2	8.624

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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