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	hartrees
Energy at 0K	-132.713444
Energy at 298.15K	-132.716032
HF Energy	-132.713444
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3532	3377	27.08
2	A'	3192	3052	9.92
3	A'	2145	2050	442.15
4	A'	1449	1386	4.78
5	A'	1176	1124	19.14
6	A'	1032	987	210.83
7	A'	726	694	95.11
8	A'	493	471	23.86
9	A"	3288	3143	1.20
10	A"	1009	965	0.17
11	A"	909	869	53.91
12	A"	425	406	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.025	-1.245	0.000
C2	0.000	0.059	0.000
N3	-0.137	1.269	0.000
H4	0.044	-1.785	0.934
H5	0.044	-1.785	-0.934
H6	0.724	1.807	0.000

	C1	C2	N3	H4	H5	H6
C1		1.3040	2.5189	1.0789	1.0789	3.1312
C2	1.3040		1.2176	2.0669	2.0669	1.8923
N3	2.5189	1.2176		3.1980	3.1980	1.0158
H4	1.0789	2.0669	3.1980		1.8682	3.7728
H5	1.0789	2.0669	3.1980	1.8682		3.7728
H6	3.1312	1.8923	1.0158	3.7728	3.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	174.615	C2	C1	H4	120.019
C2	C1	H5	120.019	C2	N3	H6	115.533
H4	C1	H5	119.954

All results from a given calculation for H₂CCNH (Ethenimine)

using model chemistry: wB97X-D/cc-pVTZ

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	-0.445
2	C	0.174
3	N	-0.159
4	H	0.133
5	H	0.133
6	H	0.164

	x	y	z	Total
	1.452	-0.370	0.000	1.498
CHELPG
AIM
ESP

	x	y	z
x	2.964	0.022	0.000
y	0.022	7.586	0.000
z	0.000	0.000	3.101

<r²>	43.590
(<r²>)^1/2	6.602

All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for H₂CCNH (Ethenimine)