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	hartrees
Energy at 0K	-148.605531
Energy at 298.15K
HF Energy	-148.605531
Nuclear repulsion energy	59.376330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3661	3489	73.20
2	A₁	2399	2287	125.82
3	A₁	1645	1568	59.96
4	A₁	1159	1104	9.74
5	B₁	534	509	1.24
6	B₁	432i	412i	346.25
7	B₂	3776	3599	97.05
8	B₂	1149	1095	5.41
9	B₂	413	394	0.10

Atom	y (Å)	z (Å)
C1	0.000	0.218
N2	0.000	1.384
N3	0.000	-1.108
H4	0.866	-1.620
H5	-0.866	-1.620

	C1	N2	N3	H4	H5
C1		1.1660	1.3268	2.0325	2.0325
N2	1.1660		2.4928	3.1271	3.1271
N3	1.3268	2.4928		1.0062	1.0062
H4	2.0325	3.1271	1.0062		1.7324
H5	2.0325	3.1271	1.0062	1.7324

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.581		C1	N3	H5	120.581
N2	C1	N3	180.000		H4	N3	H5	118.837

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: PBE1PBE/6-31G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

	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	0.510
2	N	-0.451
3	N	-0.847
4	H	0.394
5	H	0.394

	x	y	z	Total
	0.000	0.000	-4.808	4.808
CHELPG
AIM
ESP

<r²>	39.457
(<r²>)^1/2	6.281

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: PBE1PBE/6-31G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)