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	hartrees
Energy at 0K	-132.725183
Energy at 298.15K	-132.727757
HF Energy	-132.725183
Nuclear repulsion energy	59.864094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3532	3532	29.26
2	A'	3187	3187	11.86
3	A'	2146	2146	447.80
4	A'	1436	1436	5.13
5	A'	1177	1177	17.75
6	A'	1018	1018	206.26
7	A'	715	715	91.15
8	A'	493	493	24.18
9	A"	3278	3278	1.69
10	A"	996	996	0.05
11	A"	901	901	53.10
12	A"	426	426	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.073	-1.243	0.000
C2	0.000	0.059	0.000
N3	-0.186	1.261	0.000
H4	0.112	-1.785	0.933
H5	0.112	-1.785	-0.933
H6	0.643	1.848	0.000

	C1	C2	N3	H4	H5	H6
C1		1.3041	2.5176	1.0792	1.0792	3.1428
C2	1.3041		1.2166	2.0693	2.0693	1.9008
N3	2.5176	1.2166		3.1995	3.1995	1.0157
H4	1.0792	2.0693	3.1995		1.8651	3.7878
H5	1.0792	2.0693	3.1995	1.8651		3.7878
H6	3.1428	1.9008	1.0157	3.7878	3.7878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	174.400	C2	C1	H4	120.216
C2	C1	H5	120.216	C2	N3	H6	116.459
H4	C1	H5	119.561

All results from a given calculation for H₂CCNH (Ethenimine)

using model chemistry: mPW1PW91/6-311+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	-0.240
2	C	0.703
3	N	-0.962
4	H	0.151
5	H	0.151
6	H	0.196

	x	y	z	Total
	1.419	-0.356	0.000	1.463
CHELPG
AIM
ESP

	x	y	z
x	3.797	-0.202	0.000
y	-0.202	7.973	0.000
z	0.000	0.000	3.557

<r²>	43.737
(<r²>)^1/2	6.613

All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

All results from a given calculation for H₂CCNH (Ethenimine)