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	hartrees
Energy at 0K	-209.223838
Energy at 298.15K	-209.230207
HF Energy	-209.223838
Nuclear repulsion energy	122.309514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3821	3821	56.63
2	A'	3578	3578	7.77
3	A'	3169	3169	9.13
4	A'	3068	3068	4.55
5	A'	1762	1762	260.06
6	A'	1485	1485	24.34
7	A'	1449	1449	74.86
8	A'	1389	1389	1.37
9	A'	1265	1265	96.20
10	A'	1108	1108	174.13
11	A'	1018	1018	34.87
12	A'	887	887	1.84
13	A'	555	555	40.65
14	A'	426	426	1.82
15	A"	3135	3135	4.12
16	A"	1473	1473	9.40
17	A"	1067	1067	6.77
18	A"	847	847	24.52
19	A"	633	633	113.34
20	A"	528	528	25.56
21	A"	126	126	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.130	0.000
C2	0.904	-1.059	0.000
N3	0.297	1.357	0.000
O4	-1.294	-0.237	0.000
H5	1.947	-0.758	0.000
H6	0.705	-1.675	0.877
H7	0.705	-1.675	-0.877
H8	1.299	1.499	0.000
H9	-1.807	0.579	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4937	1.2629	1.3449	2.1402	2.1269	2.1269	1.8873	1.8623
C2	1.4937		2.4918	2.3466	1.0861	1.0898	1.0898	2.5883	3.1676
N3	1.2629	2.4918		2.2523	2.6831	3.1827	3.1827	1.0124	2.2438
O4	1.3449	2.3466	2.2523		3.2829	2.6143	2.6143	3.1205	0.9637
H5	2.1402	1.0861	2.6831	3.2829		1.7754	1.7754	2.3477	3.9855
H6	2.1269	1.0898	3.1827	2.6143	1.7754		1.7549	3.3453	3.4873
H7	2.1269	1.0898	3.1827	2.6143	1.7754	1.7549		3.3453	3.4873
H8	1.8873	2.5883	1.0124	3.1205	2.3477	3.3453	3.3453		3.2401
H9	1.8623	3.1676	2.2438	0.9637	3.9855	3.4873	3.4873	3.2401

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.129	C1	C2	H6	109.834
C1	C2	H7	109.834	C1	N3	H8	111.611
C1	O4	H9	106.367	C2	C1	N3	129.167
C2	C1	O4	111.410	N3	C1	O4	119.424
H5	C2	H6	109.359	H5	C2	H7	109.359
H6	C2	H7	107.241

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

using model chemistry: mPW1PW91/6-311+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	0.897
2	C	-0.156
3	N	-0.979
4	O	-0.580
5	H	0.129
6	H	0.137
7	H	0.137
8	H	0.169
9	H	0.245

	x	y	z	Total
	1.093	-1.206	0.000	1.627
CHELPG
AIM
ESP

	x	y	z
x	6.035	0.104	0.000
y	0.104	6.773	0.000
z	0.000	0.000	4.328

<r²>	74.337
(<r²>)^1/2	8.622

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

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