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	hartrees
Energy at 0K	-209.162890
Energy at 298.15K	-209.169243
HF Energy	-209.162890
Nuclear repulsion energy	121.892723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3750	3610	30.20
2	A'	3539	3407	1.44
3	A'	3154	3037	15.75
4	A'	3058	2944	7.31
5	A'	1763	1697	238.34
6	A'	1497	1441	27.65
7	A'	1455	1401	66.71
8	A'	1392	1340	0.01
9	A'	1289	1241	113.65
10	A'	1111	1070	186.72
11	A'	1019	981	36.08
12	A'	881	848	2.25
13	A'	553	532	44.30
14	A'	423	407	2.14
15	A"	3125	3008	8.75
16	A"	1484	1428	11.20
17	A"	1075	1035	10.43
18	A"	850	819	21.55
19	A"	657	633	164.10
20	A"	528	508	16.54
21	A"	117	113	1.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.929	-1.044	0.000
N3	0.262	1.372	0.000
O4	-1.289	-0.269	0.000
H5	1.973	-0.729	0.000
H6	0.743	-1.666	0.879
H7	0.743	-1.666	-0.879
H8	1.263	1.544	0.000
H9	-1.821	0.539	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4989	1.2670	1.3501	2.1525	2.1350	2.1350	1.8943	1.8660
C2	1.4989		2.5060	2.3498	1.0900	1.0931	1.0931	2.6092	3.1734
N3	1.2670	2.5060		2.2581	2.7089	3.1986	3.1986	1.0157	2.2435
O4	1.3501	2.3498	2.2581		3.2941	2.6180	2.6180	3.1307	0.9676
H5	2.1525	1.0900	2.7089	3.2941		1.7786	1.7786	2.3808	4.0001
H6	2.1350	1.0931	3.1986	2.6180	1.7786		1.7589	3.3683	3.4943
H7	2.1350	1.0931	3.1986	2.6180	1.7786	1.7589		3.3683	3.4943
H8	1.8943	2.6092	1.0157	3.1307	2.3808	3.3683	3.3683		3.2438
H9	1.8660	3.1734	2.2435	0.9676	4.0001	3.4943	3.4943	3.2438

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.511	C1	C2	H6	109.925
C1	C2	H7	109.925	C1	N3	H8	111.702
C1	O4	H9	106.060	C2	C1	N3	129.741
C2	C1	O4	111.022	N3	C1	O4	119.237
H5	C2	H6	109.120	H5	C2	H7	109.120
H6	C2	H7	107.132

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

using model chemistry: B3PW91/6-311G*

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	0.359
2	C	-0.695
3	N	-0.577
4	O	-0.511
5	H	0.229
6	H	0.252
7	H	0.252
8	H	0.286
9	H	0.405

	x	y	z	Total
	1.159	-0.947	0.000	1.496
CHELPG
AIM
ESP

	x	y	z
x	5.230	0.165	0.000
y	0.165	5.867	0.000
z	0.000	0.000	3.211

<r²>	74.577
(<r²>)^1/2	8.636

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

using model chemistry: B3PW91/6-311G*

States and conformations

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