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	hartrees
Energy at 0K	-209.198805
Energy at 298.15K	-209.205158
HF Energy	-209.198805
Nuclear repulsion energy	122.084352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3786	3625	52.56
2	A'	3552	3400	6.98
3	A'	3151	3017	9.38
4	A'	3051	2921	4.89
5	A'	1745	1671	253.45
6	A'	1478	1415	24.29
7	A'	1437	1376	70.73
8	A'	1382	1323	1.81
9	A'	1256	1202	94.62
10	A'	1099	1052	171.68
11	A'	1012	969	38.71
12	A'	879	841	1.88
13	A'	551	528	39.96
14	A'	424	406	1.82
15	A"	3116	2983	4.33
16	A"	1467	1404	9.28
17	A"	1061	1016	6.49
18	A"	841	805	24.13
19	A"	631	604	113.00
20	A"	526	503	24.40
21	A"	126	121	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.130	0.000
C2	0.911	-1.057	0.000
N3	0.290	1.361	0.000
O4	-1.295	-0.244	0.000
H5	1.954	-0.750	0.000
H6	0.716	-1.674	0.878
H7	0.716	-1.674	-0.878
H8	1.294	1.509	0.000
H9	-1.813	0.572	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4959	1.2651	1.3482	2.1431	2.1306	2.1306	1.8908	1.8659
C2	1.4959		2.4964	2.3509	1.0874	1.0912	1.0912	2.5942	3.1733
N3	1.2651	2.4964		2.2564	2.6882	3.1886	3.1886	1.0142	2.2466
O4	1.3482	2.3509	2.2564		3.2884	2.6195	2.6195	3.1267	0.9661
H5	2.1431	1.0874	2.6882	3.2884		1.7770	1.7770	2.3537	3.9921
H6	2.1306	1.0912	3.1886	2.6195	1.7770		1.7567	3.3523	3.4944
H7	2.1306	1.0912	3.1886	2.6195	1.7770	1.7567		3.3523	3.4944
H8	1.8908	2.5942	1.0142	3.1267	2.3537	3.3523	3.3523		3.2449
H9	1.8659	3.1733	2.2466	0.9661	3.9921	3.4944	3.4944	3.2449

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.129	C1	C2	H6	109.896
C1	C2	H7	109.896	C1	N3	H8	111.636
C1	O4	H9	106.287	C2	C1	N3	129.233
C2	C1	O4	111.391	N3	C1	O4	119.376
H5	C2	H6	109.310	H5	C2	H7	109.310
H6	C2	H7	107.214

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

using model chemistry: B3PW91/6-311+G(3df,2p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.863
2	C	-0.187
3	N	-0.959
4	O	-0.577
5	H	0.138
6	H	0.147
7	H	0.147
8	H	0.176
9	H	0.253

	x	y	z	Total
	1.096	-1.190	0.000	1.618
CHELPG
AIM
ESP

	x	y	z
x	6.094	0.097	0.000
y	0.097	6.829	0.000
z	0.000	0.000	4.345

<r²>	74.556
(<r²>)^1/2	8.635

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

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

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