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	hartrees
Energy at 0K	-209.091025
Energy at 298.15K	-209.097214
HF Energy	-209.091025
Nuclear repulsion energy	120.299676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3748	3748	36.93
2	A'	3582	3582	9.60
3	A'	3213	3213	19.91
4	A'	3095	3095	9.18
5	A'	1741	1741	221.54
6	A'	1520	1520	37.93
7	A'	1468	1468	66.81
8	A'	1423	1423	6.47
9	A'	1244	1244	114.37
10	A'	1078	1078	155.14
11	A'	1032	1032	115.94
12	A'	877	877	0.52
13	A'	536	536	49.06
14	A'	421	421	3.99
15	A"	3194	3194	12.90
16	A"	1509	1509	16.95
17	A"	1099	1099	15.65
18	A"	866	866	50.41
19	A"	642	642	204.84
20	A"	522	522	28.53
21	A"	46	46	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.129	0.000
C2	1.031	-0.970	0.000
N3	0.145	1.406	0.000
O4	-1.278	-0.389	0.000
H5	2.043	-0.560	0.000
H6	0.896	-1.601	0.883
H7	0.896	-1.601	-0.883
H8	1.113	1.734	0.000
H9	-1.927	0.342	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5069	1.2858	1.3788	2.1554	2.1385	2.1385	1.9529	1.9389
C2	1.5069		2.5362	2.3811	1.0917	1.0934	1.0934	2.7052	3.2361
N3	1.2858	2.5362		2.2909	2.7321	3.2226	3.2226	1.0213	2.3298
O4	1.3788	2.3811	2.2909		3.3249	2.6408	2.6408	3.1969	0.9775
H5	2.1554	1.0917	2.7321	3.3249		1.7828	1.7828	2.4746	4.0708
H6	2.1385	1.0934	3.2226	2.6408	1.7828		1.7662	3.4561	3.5388
H7	2.1385	1.0934	3.2226	2.6408	1.7828	1.7662		3.4561	3.5388
H8	1.9529	2.7052	1.0213	3.1969	2.4746	3.4561	3.4561		3.3432
H9	1.9389	3.2361	2.3298	0.9775	4.0708	3.5388	3.5388	3.3432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.077	C1	C2	H6	109.628
C1	C2	H7	109.628	C1	N3	H8	115.188
C1	O4	H9	109.564	C2	C1	N3	130.336
C2	C1	O4	111.125	N3	C1	O4	118.539
H5	C2	H6	109.354	H5	C2	H7	109.354
H6	C2	H7	107.733

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

using model chemistry: wB97X-D/LANL2DZ

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	0.203
2	C	-0.672
3	N	-0.409
4	O	-0.476
5	H	0.208
6	H	0.245
7	H	0.245
8	H	0.256
9	H	0.399

	x	y	z	Total
	1.716	-0.784	0.000	1.886
CHELPG
AIM
ESP

	x	y	z
x	4.898	0.317	0.000
y	0.317	5.755	0.000
z	0.000	0.000	2.961

<r²>	76.296
(<r²>)^1/2	8.735

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

using model chemistry: wB97X-D/LANL2DZ

States and conformations

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