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	hartrees
Energy at 0K	-132.609439
Energy at 298.15K	-132.612017
HF Energy	-132.440575
Nuclear repulsion energy	59.614188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3519	3519	18.26
2	A'	3213	3213	9.73
3	A'	2142	2142	299.54
4	A'	1450	1450	4.10
5	A'	1164	1164	14.55
6	A'	1029	1029	209.22
7	A'	707	707	82.24
8	A'	498	498	21.98
9	A"	3306	3306	1.09
10	A"	1008	1008	0.13
11	A"	915	915	51.51
12	A"	429	429	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.075	-1.248	0.000
C2	0.000	0.058	0.000
N3	-0.189	1.268	0.000
H4	0.113	-1.792	0.932
H5	0.113	-1.792	-0.932
H6	0.647	1.849	0.000

	C1	C2	N3	H4	H5	H6
C1		1.3080	2.5303	1.0794	1.0794	3.1495
C2	1.3080		1.2253	2.0742	2.0742	1.9045
N3	2.5303	1.2253		3.2133	3.2133	1.0177
H4	1.0794	2.0742	3.2133		1.8632	3.7962
H5	1.0794	2.0742	3.2133	1.8632		3.7962
H6	3.1495	1.9045	1.0177	3.7962	3.7962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	174.419	C2	C1	H4	120.340
C2	C1	H5	120.340	C2	N3	H6	115.917
H4	C1	H5	119.316

All results from a given calculation for H₂CCNH (Ethenimine)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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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All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for H₂CCNH (Ethenimine)