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	hartrees
Energy at 0K	-148.584229
Energy at 298.15K
HF Energy	-147.968811
Nuclear repulsion energy	59.711380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3692	3511	72.82
2	A₁	2389	2272	129.53
3	A₁	1655	1574	44.38
4	A₁	1139	1083	17.14
5	B₁	534	508	0.32
6	B₁	456i	433i	246.23
7	B₂	3805	3619	97.39
8	B₂	1135	1079	1.30
9	B₂	410	390	0.01

Atom	y (Å)	z (Å)
C1	0.000	0.221
N2	0.000	1.376
N3	0.000	-1.106
H4	0.861	-1.609
H5	-0.861	-1.609

	C1	N2	N3	H4	H5
C1		1.1546	1.3266	2.0226	2.0226
N2	1.1546		2.4813	3.1065	3.1065
N3	1.3266	2.4813		0.9974	0.9974
H4	2.0226	3.1065	0.9974		1.7220
H5	2.0226	3.1065	0.9974	1.7220

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.320		C1	N3	H5	120.320
N2	C1	N3	180.000		H4	N3	H5	119.360

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: CCSD=FULL/aug-cc-pVTZ

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: CCSD=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)