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	hartrees
Energy at 0K	-208.834097
Energy at 298.15K	-208.840444
HF Energy	-208.691905
Nuclear repulsion energy	120.189231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3616	3616	26.46
2	A'	3499	3499	4.20
3	A'	3180	3180	13.94
4	A'	3083	3083	6.32
5	A'	1725	1725	159.02
6	A'	1547	1547	31.28
7	A'	1480	1480	36.61
8	A'	1436	1436	19.19
9	A'	1251	1251	96.43
10	A'	1099	1099	120.90
11	A'	1029	1029	136.53
12	A'	868	868	2.92
13	A'	544	544	43.91
14	A'	423	423	3.34
15	A"	3160	3160	7.29
16	A"	1535	1535	9.34
17	A"	1121	1121	10.81
18	A"	865	865	41.93
19	A"	646	646	200.93
20	A"	527	527	17.35
21	A"	118	118	1.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
C2	1.057	-0.938	0.000
N3	0.104	1.412	0.000
O4	-1.269	-0.431	0.000
H5	2.056	-0.497	0.000
H6	0.944	-1.575	0.882
H7	0.944	-1.575	-0.882
H8	1.065	1.761	0.000
H9	-1.930	0.294	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5031	1.2850	1.3874	2.1493	2.1397	2.1397	1.9472	1.9373
C2	1.5031		2.5353	2.3803	1.0919	1.0940	1.0940	2.6991	3.2314
N3	1.2850	2.5353		2.2976	2.7293	3.2251	3.2251	1.0220	2.3215
O4	1.3874	2.3803	2.2976		3.3250	2.6426	2.6426	3.2014	0.9813
H5	2.1493	1.0919	2.7293	3.3250		1.7823	1.7823	2.4658	4.0637
H6	2.1397	1.0940	3.2251	2.6426	1.7823		1.7649	3.4527	3.5401
H7	2.1397	1.0940	3.2251	2.6426	1.7823	1.7649		3.4527	3.5401
H8	1.9472	2.6991	1.0220	3.2014	2.4658	3.4527	3.4527		3.3352
H9	1.9373	3.2314	2.3215	0.9813	4.0637	3.5401	3.5401	3.3352

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.843	C1	C2	H6	109.951
C1	C2	H7	109.951	C1	N3	H8	114.658
C1	O4	H9	108.528	C2	C1	N3	130.662
C2	C1	O4	110.807	N3	C1	O4	118.531
H5	C2	H6	109.248	H5	C2	H7	109.248
H6	C2	H7	107.532

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

using model chemistry: B2PLYP/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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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	0.386
2	C	-0.438
3	N	-0.522
4	O	-0.594
5	H	0.147
6	H	0.183
7	H	0.183
8	H	0.265
9	H	0.390

<r²>	76.452
(<r²>)^1/2	8.744

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

using model chemistry: B2PLYP/6-31G

States and conformations

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