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	hartrees
Energy at 0K	-209.209518
Energy at 298.15K	-209.215684
HF Energy	-209.209518
Nuclear repulsion energy	122.209935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3848	3848	59.33
2	A'	3581	3581	8.59
3	A'	3163	3163	9.89
4	A'	3063	3063	5.00
5	A'	1765	1765	273.08
6	A'	1485	1485	23.98
7	A'	1453	1453	77.08
8	A'	1393	1393	2.20
9	A'	1267	1267	93.15
10	A'	1114	1114	181.35
11	A'	1023	1023	33.11
12	A'	884	884	1.81
13	A'	561	561	39.71
14	A'	433	433	2.21
15	A"	3136	3136	4.65
16	A"	1475	1475	9.43
17	A"	1071	1071	7.07
18	A"	846	846	25.42
19	A"	633	633	115.77
20	A"	530	530	26.53
21	A"	10	10	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.131	0.000
C2	0.901	-1.065	0.000
N3	0.302	1.357	0.000
O4	-1.296	-0.231	0.000
H5	1.947	-0.769	0.000
H6	0.699	-1.677	0.879
H7	0.699	-1.677	-0.879
H8	1.306	1.495	0.000
H9	-1.810	0.583	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4978	1.2630	1.3452	2.1446	2.1286	2.1286	1.8882	1.8659
C2	1.4978		2.4954	2.3499	1.0868	1.0900	1.0900	2.5919	3.1731
N3	1.2630	2.4954		2.2531	2.6876	3.1840	3.1840	1.0127	2.2503
O4	1.3452	2.3499	2.2531		3.2866	2.6156	2.6156	3.1219	0.9630
H5	2.1446	1.0868	2.6876	3.2866		1.7764	1.7764	2.3525	3.9928
H6	2.1286	1.0900	3.1840	2.6156	1.7764		1.7577	3.3472	3.4894
H7	2.1286	1.0900	3.1840	2.6156	1.7764	1.7577		3.3472	3.4894
H8	1.8882	2.5919	1.0127	3.1219	2.3525	3.3472	3.3472		3.2469
H9	1.8659	3.1731	2.2503	0.9630	3.9928	3.4894	3.4894	3.2469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.156	C1	C2	H6	109.676
C1	C2	H7	109.676	C1	N3	H8	111.667
C1	O4	H9	106.702	C2	C1	N3	129.150
C2	C1	O4	111.380	N3	C1	O4	119.470
H5	C2	H6	109.392	H5	C2	H7	109.392
H6	C2	H7	107.472

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

using model chemistry: wB97X-D/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	0.752
2	C	-0.279
3	N	-0.868
4	O	-0.543
5	H	0.159
6	H	0.169
7	H	0.169
8	H	0.186
9	H	0.255

	x	y	z	Total
	1.101	-1.232	0.000	1.652
CHELPG
AIM
ESP

<r²>	74.459
(<r²>)^1/2	8.629

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

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