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	hartrees
Energy at 0K	-131.828392
Energy at 298.15K	-131.831067
HF Energy	-131.828392
Nuclear repulsion energy	59.523395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3423	3286	13.34
2	A'	3206	3077	10.89
3	A'	2205	2116	279.17
4	A'	1486	1426	12.50
5	A'	1196	1148	6.35
6	A'	982	942	344.26
7	A'	786	755	147.08
8	A'	537	516	36.69
9	A"	3289	3157	0.49
10	A"	1057	1015	3.73
11	A"	926	888	71.76
12	A"	471	452	1.52

Atom	x (Å)	y (Å)	z (Å)
C1	-0.133	-1.246	0.000
C2	0.000	0.056	0.000
N3	0.037	1.277	0.000
H4	-0.194	-1.797	0.930
H5	-0.194	-1.797	-0.930
H6	0.927	1.791	0.000

	C1	C2	N3	H4	H5	H6
C1		1.3090	2.5283	1.0832	1.0832	3.2165
C2	1.3090		1.2210	2.0828	2.0828	1.9667
N3	2.5283	1.2210		3.2198	3.2198	1.0275
H4	1.0832	2.0828	3.2198		1.8610	3.8723
H5	1.0832	2.0828	3.2198	1.8610		3.8723
H6	3.2165	1.9667	1.0275	3.8723	3.8723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	175.901	C2	C1	H4	120.790
C2	C1	H5	120.790	C2	N3	H6	121.775
H4	C1	H5	118.419

All results from a given calculation for H₂CCNH (Ethenimine)

using model chemistry: HSEh1PBE/3-21G*

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	-0.453
2	C	0.406
3	N	-0.765
4	H	0.249
5	H	0.249
6	H	0.314

	x	y	z	Total
	1.676	-0.256	0.000	1.695
CHELPG
AIM
ESP

	x	y	z
x	1.557	0.784	0.000
y	0.784	6.723	0.000
z	0.000	0.000	2.108

<r²>	43.946
(<r²>)^1/2	6.629

All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

All results from a given calculation for H₂CCNH (Ethenimine)