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	hartrees
Energy at 0K	-131.924657
Energy at 298.15K	-131.927400
HF Energy	-131.924657
Nuclear repulsion energy	60.367109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3731	3390	60.33
2	A'	3311	3008	9.70
3	A'	2230	2026	657.90
4	A'	1564	1421	2.02
5	A'	1240	1127	29.43
6	A'	1112	1010	209.65
7	A'	845	768	101.60
8	A'	536	487	25.79
9	A"	3404	3093	0.25
10	A"	1095	995	0.06
11	A"	968	879	63.06
12	A"	468	425	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.203	-1.220	0.000
C2	0.000	0.062	0.000
N3	0.106	1.261	0.000
H4	-0.284	-1.748	0.928
H5	-0.284	-1.748	-0.928
H6	1.045	1.614	0.000

	C1	C2	N3	H4	H5	H6
C1		1.2977	2.5005	1.0707	1.0707	3.0964
C2	1.2977		1.2043	2.0535	2.0535	1.8710
N3	2.5005	1.2043		3.1733	3.1733	1.0027
H4	1.0707	2.0535	3.1733		1.8556	3.7322
H5	1.0707	2.0535	3.1733	1.8556		3.7322
H6	3.0964	1.8710	1.0027	3.7322	3.7322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.046	C2	C1	H4	119.936
C2	C1	H5	119.936	C2	N3	H6	115.634
H4	C1	H5	120.127

All results from a given calculation for H₂CCNH (Ethenimine)

using model chemistry: HF/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	-0.286
2	C	0.781
3	N	-1.020
4	H	0.161
5	H	0.161
6	H	0.202

	x	y	z	Total
	1.375	-0.850	0.000	1.617
CHELPG
AIM
ESP

	x	y	z
x	3.771	0.715	0.000
y	0.715	7.562	0.000
z	0.000	0.000	3.421

<r²>	43.379
(<r²>)^1/2	6.586

All results from a given calculation for H2CCNH (Ethenimine)

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

States and conformations

All results from a given calculation for H₂CCNH (Ethenimine)