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	hartrees
Energy at 0K	-209.076961
Energy at 298.15K	-209.083214
HF Energy	-209.076961
Nuclear repulsion energy	120.923544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3664	3664	25.01
2	A'	3448	3448	1.01
3	A'	3112	3112	16.43
4	A'	3007	3007	9.31
5	A'	1708	1708	200.03
6	A'	1470	1470	24.31
7	A'	1420	1420	57.31
8	A'	1368	1368	1.90
9	A'	1245	1245	88.89
10	A'	1089	1089	164.01
11	A'	994	994	41.91
12	A'	852	852	2.00
13	A'	540	540	37.54
14	A'	417	417	1.94
15	A"	3079	3079	10.56
16	A"	1458	1458	6.81
17	A"	1047	1047	8.03
18	A"	819	819	16.70
19	A"	629	629	140.09
20	A"	508	508	12.19
21	A"	110	110	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.133	0.000
C2	0.944	-1.046	0.000
N3	0.254	1.387	0.000
O4	-1.299	-0.283	0.000
H5	1.987	-0.714	0.000
H6	0.763	-1.671	0.884
H7	0.763	-1.671	-0.884
H8	1.265	1.545	0.000
H9	-1.824	0.539	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5099	1.2800	1.3639	2.1599	2.1492	2.1492	1.8958	1.8692
C2	1.5099		2.5292	2.3688	1.0946	1.0980	1.0980	2.6110	3.1898
N3	1.2800	2.5292		2.2808	2.7240	3.2245	3.2245	1.0228	2.2448
O4	1.3639	2.3688	2.2808		3.3140	2.6382	2.6382	3.1486	0.9758
H5	2.1599	1.0946	2.7240	3.3140		1.7877	1.7877	2.3723	4.0122
H6	2.1492	1.0980	3.2245	2.6382	1.7877		1.7681	3.3736	3.5161
H7	2.1492	1.0980	3.2245	2.6382	1.7877	1.7681		3.3736	3.5161
H8	1.8958	2.6110	1.0228	3.1486	2.3723	3.3736	3.3736		3.2487
H9	1.8692	3.1898	2.2448	0.9758	4.0122	3.5161	3.5161	3.2487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.049	C1	C2	H6	109.990
C1	C2	H7	109.990	C1	N3	H8	110.324
C1	O4	H9	104.832	C2	C1	N3	129.878
C2	C1	O4	110.926	N3	C1	O4	119.196
H5	C2	H6	109.239	H5	C2	H7	109.239
H6	C2	H7	107.250

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

using model chemistry: B97D3/6-31G**

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	0.450
2	C	-0.378
3	N	-0.563
4	O	-0.476
5	H	0.123
6	H	0.148
7	H	0.148
8	H	0.228
9	H	0.322

	x	y	z	Total
	1.024	-0.991	0.000	1.425
CHELPG
AIM
ESP

	x	y	z
x	5.320	0.207	0.000
y	0.207	5.820	0.000
z	0.000	0.000	3.001

<r²>	75.252
(<r²>)^1/2	8.675

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

using model chemistry: B97D3/6-31G**

States and conformations

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