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	hartrees
Energy at 0K	-132.597451
Energy at 298.15K	-132.599932
HF Energy	-132.597451
Nuclear repulsion energy	59.335879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3395	3367	14.08
2	A'	3098	3073	10.25
3	A'	2075	2058	374.16
4	A'	1379	1368	6.53
5	A'	1137	1128	15.30
6	A'	988	980	196.29
7	A'	658	653	88.80
8	A'	468	464	20.57
9	A"	3182	3156	1.52
10	A"	955	947	0.00
11	A"	870	863	48.99
12	A"	406	403	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.247	-1.231	0.000
C2	0.000	0.060	0.000
N3	-0.368	1.232	0.000
H4	0.361	-1.770	0.938
H5	0.361	-1.770	-0.938
H6	0.370	1.946	0.000

	C1	C2	N3	H4	H5	H6
C1		1.3139	2.5383	1.0881	1.0881	3.1790
C2	1.3139		1.2286	2.0878	2.0878	1.9221
N3	2.5383	1.2286		3.2286	3.2286	1.0263
H4	1.0881	2.0878	3.2286		1.8761	3.8328
H5	1.0881	2.0878	3.2286	1.8761		3.8328
H6	3.1790	1.9221	1.0263	3.8328	3.8328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.427	C2	C1	H4	120.439
C2	C1	H5	120.439	C2	N3	H6	116.663
H4	C1	H5	119.110

All results from a given calculation for H₂CCNH (Ethenimine)

using model chemistry: PBEPBE/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	-0.250
2	C	0.626
3	N	-0.874
4	H	0.150
5	H	0.150
6	H	0.199

	x	y	z	Total
	1.389	-0.103	0.000	1.393
CHELPG
AIM
ESP

	x	y	z
x	4.111	-0.808	0.000
y	-0.808	8.205	0.000
z	0.000	0.000	3.686

<r²>	44.430
(<r²>)^1/2	6.666

All results from a given calculation for H2CCNH (Ethenimine)

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

States and conformations

All results from a given calculation for H₂CCNH (Ethenimine)