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	hartrees
Energy at 0K	-148.673454
Energy at 298.15K
HF Energy	-148.512555
Nuclear repulsion energy	59.026565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3629	3491	69.48
2	A₁	2294	2206	126.19
3	A₁	1621	1559	42.04
4	A₁	1113	1071	14.12
5	B₁	506	486	0.00
6	B₁	425i	409i	238.51
7	B₂	3760	3616	95.98
8	B₂	1133	1089	1.15
9	B₂	392	377	0.05

Atom	y (Å)	z (Å)
C1	0.000	0.219
N2	0.000	1.394
N3	0.000	-1.117
H4	0.869	-1.626
H5	-0.869	-1.626

	C1	N2	N3	H4	H5
C1		1.1747	1.3357	2.0387	2.0387
N2	1.1747		2.5104	3.1416	3.1416
N3	1.3357	2.5104		1.0066	1.0066
H4	2.0387	3.1416	1.0066		1.7372
H5	2.0387	3.1416	1.0066	1.7372

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.357		C1	N3	H5	120.357
N2	C1	N3	180.000		H4	N3	H5	119.286

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

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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All results from a given calculation for NH2CN (cyanamide)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)