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	hartrees
Energy at 0K	-132.686945
Energy at 298.15K	-132.689521
HF Energy	-132.686945
Nuclear repulsion energy	59.723193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3530	3370	19.15
2	A'	3206	3061	10.12
3	A'	2170	2071	346.78
4	A'	1441	1375	4.00
5	A'	1180	1127	17.52
6	A'	1029	983	197.60
7	A'	711	679	86.47
8	A'	497	475	21.35
9	A"	3300	3150	1.39
10	A"	996	951	0.47
11	A"	912	871	52.42
12	A"	427	408	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.055	-1.246	0.000
C2	0.000	0.058	0.000
N3	-0.168	1.268	0.000
H4	0.085	-1.791	0.933
H5	0.085	-1.791	-0.933
H6	0.679	1.831	0.000

	C1	C2	N3	H4	H5	H6
C1		1.3057	2.5243	1.0810	1.0810	3.1402
C2	1.3057		1.2215	2.0734	2.0734	1.8986
N3	2.5243	1.2215		3.2085	3.2085	1.0174
H4	1.0810	2.0734	3.2085		1.8663	3.7877
H5	1.0810	2.0734	3.2085	1.8663		3.7877
H6	3.1402	1.8986	1.0174	3.7877	3.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	174.492	C2	C1	H4	120.321
C2	C1	H5	120.321	C2	N3	H6	115.691
H4	C1	H5	119.353

All results from a given calculation for H₂CCNH (Ethenimine)

using model chemistry: mPW1PW91/6-31G(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	-0.538
2	C	0.433
3	N	-0.533
4	H	0.176
5	H	0.176
6	H	0.285

	x	y	z	Total
	1.441	-0.379	0.000	1.490
CHELPG
AIM
ESP

	x	y	z
x	2.400	-0.022	0.000
y	-0.022	7.122	0.000
z	0.000	0.000	2.779

<r²>	43.503
(<r²>)^1/2	6.596

All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for H₂CCNH (Ethenimine)