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	hartrees
Energy at 0K	-209.039941
Energy at 298.15K	-209.046190
HF Energy	-209.039941
Nuclear repulsion energy	121.160405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3625	3581	34.12
2	A'	3435	3394	3.19
3	A'	3085	3048	9.45
4	A'	2984	2948	5.70
5	A'	1683	1662	211.51
6	A'	1432	1414	24.63
7	A'	1390	1373	58.32
8	A'	1336	1320	0.16
9	A'	1218	1203	88.70
10	A'	1063	1050	163.29
11	A'	976	964	42.25
12	A'	853	843	1.94
13	A'	532	526	38.25
14	A'	410	405	1.65
15	A"	3047	3010	4.44
16	A"	1420	1403	9.22
17	A"	1026	1013	5.70
18	A"	811	801	20.16
19	A"	624	617	114.87
20	A"	512	506	15.05
21	A"	120	118	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.130	0.000
C2	0.944	-1.038	0.000
N3	0.252	1.381	0.000
O4	-1.298	-0.284	0.000
H5	1.986	-0.702	0.000
H6	0.766	-1.666	0.884
H7	0.766	-1.666	-0.884
H8	1.261	1.554	0.000
H9	-1.830	0.536	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5020	1.2763	1.3621	2.1532	2.1437	2.1437	1.9023	1.8742
C2	1.5020		2.5162	2.3652	1.0949	1.0989	1.0989	2.6118	3.1894
N3	1.2763	2.5162		2.2750	2.7101	3.2145	3.2145	1.0233	2.2470
O4	1.3621	2.3652	2.2750		3.3102	2.6365	2.6365	3.1505	0.9777
H5	2.1532	1.0949	2.7101	3.3102		1.7889	1.7889	2.3699	4.0115
H6	2.1437	1.0989	3.2145	2.6365	1.7889		1.7677	3.3764	3.5172
H7	2.1437	1.0989	3.2145	2.6365	1.7889	1.7677		3.3764	3.5172
H8	1.9023	2.6118	1.0233	3.1505	2.3699	3.3764	3.3764		3.2540
H9	1.8742	3.1894	2.2470	0.9777	4.0115	3.5172	3.5172	3.2540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.056	C1	C2	H6	110.049
C1	C2	H7	110.049	C1	N3	H8	111.152
C1	O4	H9	105.270	C2	C1	N3	129.650
C2	C1	O4	111.248	N3	C1	O4	119.102
H5	C2	H6	109.258	H5	C2	H7	109.258
H6	C2	H7	107.080

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.120
2	C	-0.226
3	N	-0.282
4	O	-0.252
5	H	0.077
6	H	0.103
7	H	0.103
8	H	0.148
9	H	0.208

	x	y	z	Total
	1.067	-1.078	0.000	1.517
CHELPG
AIM
ESP

	x	y	z
x	6.186	0.076	0.000
y	0.076	6.798	0.000
z	0.000	0.000	4.123

<r²>	75.461
(<r²>)^1/2	8.687

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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