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	hartrees
Energy at 0K	-132.502972
Energy at 298.15K	-132.505511
HF Energy	-131.923366
Nuclear repulsion energy	59.616319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3550	3347	44.05
2	A'	3219	3034	14.30
3	A'	2116	1995	369.81
4	A'	1438	1355	4.73
5	A'	1151	1085	12.05
6	A'	992	936	230.84
7	A'	688	649	89.78
8	A'	485	457	27.04
9	A"	3324	3134	3.03
10	A"	994	937	0.16
11	A"	904	852	51.34
12	A"	415	391	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.169	-1.241	0.000
C2	0.000	0.058	0.000
N3	-0.286	1.249	0.000
H4	0.247	-1.772	0.934
H5	0.247	-1.772	-0.934
H6	0.495	1.899	0.000

	C1	C2	N3	H4	H5	H6
C1		1.3106	2.5318	1.0767	1.0767	3.1575
C2	1.3106		1.2248	2.0695	2.0695	1.9063
N3	2.5318	1.2248		3.2069	3.2069	1.0161
H4	1.0767	2.0695	3.2069		1.8670	3.7963
H5	1.0767	2.0695	3.2069	1.8670		3.7963
H6	3.1575	1.9063	1.0161	3.7963	3.7963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.897	C2	C1	H4	119.881
C2	C1	H5	119.881	C2	N3	H6	116.270
H4	C1	H5	120.229

All results from a given calculation for H₂CCNH (Ethenimine)

using model chemistry: MP2=FULL/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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HF vs MP2 Bad vib. Calc. vs exp. 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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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All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for H₂CCNH (Ethenimine)