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	hartrees
Energy at 0K	-132.768395
Energy at 298.15K	-132.770959
HF Energy	-132.768395
Nuclear repulsion energy	59.752168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3480	3480	23.27
2	A'	3160	3160	9.77
3	A'	2116	2116	437.09
4	A'	1439	1439	4.99
5	A'	1166	1166	17.95
6	A'	1020	1020	210.44
7	A'	715	715	89.62
8	A'	485	485	21.92
9	A"	3244	3244	1.09
10	A"	1000	1000	0.03
11	A"	897	897	52.53
12	A"	423	423	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.108	-1.243	0.000
C2	0.000	0.059	0.000
N3	-0.223	1.257	0.000
H4	0.162	-1.787	0.931
H5	0.162	-1.787	-0.931
H6	0.585	1.877	0.000

	C1	C2	N3	H4	H5	H6
C1		1.3063	2.5222	1.0796	1.0796	3.1562
C2	1.3063		1.2190	2.0733	2.0733	1.9099
N3	2.5222	1.2190		3.2063	3.2063	1.0180
H4	1.0796	2.0733	3.2063		1.8624	3.8036
H5	1.0796	2.0733	3.2063	1.8624		3.8036
H6	3.1562	1.9099	1.0180	3.8036	3.8036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	174.229	C2	C1	H4	120.387
C2	C1	H5	120.387	C2	N3	H6	116.969
H4	C1	H5	119.217

All results from a given calculation for H₂CCNH (Ethenimine)

using model chemistry: B3LYPultrafine/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	-0.280
2	C	0.597
3	N	-0.884
4	H	0.172
5	H	0.172
6	H	0.222

	x	y	z	Total
	1.419	-0.306	0.000	1.452
CHELPG
AIM
ESP

	x	y	z
x	3.868	-0.326	0.000
y	-0.326	8.118	0.000
z	0.000	0.000	3.587

<r²>	44.022
(<r²>)^1/2	6.635

All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for H₂CCNH (Ethenimine)