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	hartrees
Energy at 0K	-132.715529
Energy at 298.15K	-132.718116
HF Energy	-132.715529
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3532	3379	31.82
2	A'	3192	3053	10.74
3	A'	2137	2044	479.94
4	A'	1450	1387	4.58
5	A'	1176	1125	18.44
6	A'	1029	984	205.80
7	A'	726	694	90.80
8	A'	491	470	24.48
9	A"	3286	3144	1.20
10	A"	1009	965	0.00
11	A"	907	867	52.44
12	A"	426	407	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.038	-1.245	0.000
C2	0.000	0.059	0.000
N3	-0.151	1.267	0.000
H4	0.063	-1.784	0.934
H5	0.063	-1.784	-0.934
H6	0.702	1.818	0.000

	C1	C2	N3	H4	H5	H6
C1		1.3040	2.5187	1.0789	1.0789	3.1338
C2	1.3040		1.2176	2.0667	2.0667	1.8941
N3	2.5187	1.2176		3.1976	3.1976	1.0155
H4	1.0789	2.0667	3.1976		1.8686	3.7752
H5	1.0789	2.0667	3.1976	1.8686		3.7752
H6	3.1338	1.8941	1.0155	3.7752	3.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	174.546	C2	C1	H4	120.000
C2	C1	H5	120.000	C2	N3	H6	115.737
H4	C1	H5	119.990

All results from a given calculation for H₂CCNH (Ethenimine)

using model chemistry: wB97X-D/aug-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	-0.877
2	C	0.510
3	N	-0.435
4	H	0.311
5	H	0.311
6	H	0.180

	x	y	z	Total
	1.425	-0.421	0.000	1.486
CHELPG
AIM
ESP

	x	y	z
x	3.912	-0.084	0.000
y	-0.084	8.037	0.000
z	0.000	0.000	3.723

<r²>	43.706
(<r²>)^1/2	6.611

All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for H₂CCNH (Ethenimine)