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	hartrees
Energy at 0K	-132.599863
Energy at 298.15K	-132.602432
HF Energy	-132.599863
Nuclear repulsion energy	59.817554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3528	3528	30.15
2	A'	3183	3183	12.74
3	A'	2146	2146	446.97
4	A'	1430	1430	5.18
5	A'	1175	1175	17.62
6	A'	1014	1014	204.68
7	A'	712	712	91.59
8	A'	492	492	24.36
9	A"	3274	3274	2.03
10	A"	990	990	0.06
11	A"	899	899	53.02
12	A"	425	425	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.075	-1.244	0.000
C2	0.000	0.059	0.000
N3	-0.189	1.262	0.000
H4	0.115	-1.786	0.934
H5	0.115	-1.786	-0.934
H6	0.641	1.849	0.000

	C1	C2	N3	H4	H5	H6
C1		1.3049	2.5193	1.0807	1.0807	3.1443
C2	1.3049		1.2175	2.0711	2.0711	1.9016
N3	2.5193	1.2175		3.2020	3.2020	1.0168
H4	1.0807	2.0711	3.2020		1.8679	3.7901
H5	1.0807	2.0711	3.2020	1.8679		3.7901
H6	3.1443	1.9016	1.0168	3.7901	3.7901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	174.383	C2	C1	H4	120.200
C2	C1	H5	120.200	C2	N3	H6	116.378
H4	C1	H5	119.593

All results from a given calculation for H₂CCNH (Ethenimine)

using model chemistry: PBE1PBE/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	-0.254
2	C	0.696
3	N	-0.942
4	H	0.152
5	H	0.152
6	H	0.197

	x	y	z	Total
	1.419	-0.350	0.000	1.462
CHELPG
AIM
ESP

	x	y	z
x	3.802	-0.210	0.000
y	-0.210	7.993	0.000
z	0.000	0.000	3.563

<r²>	43.806
(<r²>)^1/2	6.619

All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for H₂CCNH (Ethenimine)