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	hartrees
Energy at 0K	-132.710168
Energy at 298.15K	-132.712728
HF Energy	-132.710168
Nuclear repulsion energy	59.780670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3505	3356	25.99
2	A'	3169	3034	11.20
3	A'	2133	2042	433.55
4	A'	1428	1367	5.39
5	A'	1169	1120	17.35
6	A'	1012	969	206.45
7	A'	707	677	90.48
8	A'	488	468	23.43
9	A"	3259	3119	1.55
10	A"	990	948	0.04
11	A"	895	857	52.40
12	A"	423	405	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.098	-1.243	0.000
C2	0.000	0.059	0.000
N3	-0.213	1.258	0.000
H4	0.148	-1.786	0.933
H5	0.148	-1.786	-0.933
H6	0.603	1.866	0.000

	C1	C2	N3	H4	H5	H6
C1		1.3056	2.5208	1.0806	1.0806	3.1501
C2	1.3056		1.2183	2.0725	2.0725	1.9054
N3	2.5208	1.2183		3.2043	3.2043	1.0175
H4	1.0806	2.0725	3.2043		1.8663	3.7968
H5	1.0806	2.0725	3.2043	1.8663		3.7968
H6	3.1501	1.9054	1.0175	3.7968	3.7968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	174.263	C2	C1	H4	120.280
C2	C1	H5	120.280	C2	N3	H6	116.628
H4	C1	H5	119.432

All results from a given calculation for H₂CCNH (Ethenimine)

using model chemistry: B3PW91/6-311+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	-0.263
2	C	0.677
3	N	-0.942
4	H	0.162
5	H	0.162
6	H	0.203

	x	y	z	Total
	1.416	-0.314	0.000	1.450
CHELPG
AIM
ESP

	x	y	z
x	3.813	-0.289	0.000
y	-0.289	8.011	0.000
z	0.000	0.000	3.569

<r²>	43.822
(<r²>)^1/2	6.620

All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

All results from a given calculation for H₂CCNH (Ethenimine)