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	hartrees
Energy at 0K	-132.768523
Energy at 298.15K	-132.771074
HF Energy	-132.768523
Nuclear repulsion energy	59.619960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3457	3457	15.78
2	A'	3159	3159	7.40
3	A'	2105	2105	394.93
4	A'	1438	1438	5.14
5	A'	1160	1160	16.89
6	A'	1025	1025	201.63
7	A'	703	703	90.00
8	A'	480	480	21.17
9	A"	3245	3245	0.49
10	A"	997	997	0.13
11	A"	901	901	50.43
12	A"	418	418	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.191	-1.236	0.000
C2	0.000	0.059	0.000
N3	-0.310	1.242	0.000
H4	0.281	-1.774	0.933
H5	0.281	-1.774	-0.933
H6	0.460	1.912	0.000

	C1	C2	N3	H4	H5	H6
C1		1.3089	2.5281	1.0809	1.0809	3.1588
C2	1.3089		1.2230	2.0762	2.0762	1.9088
N3	2.5281	1.2230		3.2122	3.2122	1.0203
H4	1.0809	2.0762	3.2122		1.8656	3.8063
H5	1.0809	2.0762	3.2122	1.8656		3.8063
H6	3.1588	1.9088	1.0203	3.8063	3.8063

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.726	C2	C1	H4	120.335
C2	C1	H5	120.335	C2	N3	H6	116.325
H4	C1	H5	119.319

All results from a given calculation for H₂CCNH (Ethenimine)

using model chemistry: TPSSh/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	-0.232
2	C	0.740
3	N	-0.949
4	H	0.130
5	H	0.130
6	H	0.181

	x	y	z	Total
	1.419	-0.214	0.000	1.435
CHELPG
AIM
ESP

	x	y	z
x	3.929	-0.594	0.000
y	-0.594	8.035	0.000
z	0.000	0.000	3.599

<r²>	44.025
(<r²>)^1/2	6.635

All results from a given calculation for H2CCNH (Ethenimine)

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

States and conformations

All results from a given calculation for H₂CCNH (Ethenimine)