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	hartrees
Energy at 0K	-132.602424
Energy at 298.15K	-132.604993
HF Energy	-132.440491
Nuclear repulsion energy	59.562327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3514	3355	17.77
2	A'	3210	3065	9.60
3	A'	2137	2041	297.13
4	A'	1448	1383	4.00
5	A'	1163	1110	15.48
6	A'	1032	985	206.70
7	A'	708	676	82.17
8	A'	491	469	21.21
9	A"	3303	3154	1.07
10	A"	1006	961	0.10
11	A"	914	873	51.33
12	A"	424	405	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.102	-1.247	0.000
C2	0.000	0.058	0.000
N3	-0.218	1.265	0.000
H4	0.152	-1.790	0.932
H5	0.152	-1.790	-0.932
H6	0.606	1.863	0.000

	C1	C2	N3	H4	H5	H6
C1		1.3091	2.5327	1.0799	1.0799	3.1512
C2	1.3091		1.2268	2.0756	2.0756	1.9046
N3	2.5327	1.2268		3.2158	3.2158	1.0183
H4	1.0799	2.0756	3.2158		1.8642	3.7981
H5	1.0799	2.0756	3.2158	1.8642		3.7981
H6	3.1512	1.9046	1.0183	3.7981	3.7981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	174.261	C2	C1	H4	120.328
C2	C1	H5	120.328	C2	N3	H6	115.753
H4	C1	H5	119.338

All results from a given calculation for H₂CCNH (Ethenimine)

using model chemistry: B2PLYP/6-31G(2df,p)

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	-0.497
2	C	0.369
3	N	-0.464
4	H	0.158
5	H	0.158
6	H	0.277

	x	y	z	Total
	1.446	-0.276	0.000	1.472
CHELPG
AIM
ESP

	x	y	z
x	2.388	-0.203	0.000
y	-0.203	7.162	0.000
z	0.000	0.000	2.764

<r²>	43.800
(<r²>)^1/2	6.618

All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for H₂CCNH (Ethenimine)