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	hartrees
Energy at 0K	-132.668799
Energy at 298.15K
HF Energy	-132.479240
Nuclear repulsion energy	59.683814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3513	3513	29.35
2	A'	3188	3188	10.72
3	A'	2107	2107	406.50
4	A'	1443	1443	4.94
5	A'	1158	1158	16.35
6	A'	1018	1018	219.42
7	A'	709	709	89.61
8	A'	484	484	23.07
9	A"	3280	3280	1.48
10	A"	1003	1003	0.01
11	A"	901	901	52.09
12	A"	420	420	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.139	-1.243	0.000
C2	0.000	0.058	0.000
N3	-0.254	1.254	0.000
H4	0.205	-1.780	0.932
H5	0.205	-1.780	-0.932
H6	0.539	1.889	0.000

	C1	C2	N3	H4	H5	H6
C1		1.3084	2.5272	1.0776	1.0776	3.1569
C2	1.3084		1.2222	2.0713	2.0713	1.9081
N3	2.5272	1.2222		3.2069	3.2069	1.0165
H4	1.0776	2.0713	3.2069		1.8633	3.8000
H5	1.0776	2.0713	3.2069	1.8633		3.8000
H6	3.1569	1.9081	1.0165	3.8000	3.8000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	174.065	C2	C1	H4	120.168
C2	C1	H5	120.168	C2	N3	H6	116.630
H4	C1	H5	119.655

All results from a given calculation for H₂CCNH (Ethenimine)

using model chemistry: B2PLYP=FULLultrafine/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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HF vs MP2 Bad vib. Calc. vs exp. 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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=FULLultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for H₂CCNH (Ethenimine)