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	hartrees
Energy at 0K	-186.752646
Energy at 298.15K	-186.747638
HF Energy	-186.860583
Nuclear repulsion energy	92.050833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3218	3090	9.11	86.80	0.57	0.73
2	A'	3101	2978	16.37	88.97	0.14	0.25
3	A'	2316	2224	27.13	156.04	0.32	0.48
4	A'	1717	1648	31.95	39.46	0.25	0.41
5	A'	1522	1462	10.62	29.92	0.43	0.60
6	A'	1236	1187	9.01	5.20	0.75	0.86
7	A'	962	923	5.51	1.05	0.03	0.06
8	A'	618	593	4.43	3.20	0.32	0.49
9	A'	247	237	5.65	8.83	0.53	0.69
10	A"	1088	1045	18.20	0.09	0.75	0.86
11	A"	776	745	1.10	8.34	0.75	0.86
12	A"	365	350	9.27	0.89	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.098	-1.561
N2	-0.603	-0.491
C3	0.000	0.711
N4	0.411	1.804
H5	-0.429	-2.514
H6	1.191	-1.577

	C1	N2	C3	N4	H5	H6
C1		1.2792	2.2736	3.3788	1.0888	1.0938
N2	1.2792		1.3443	2.5082	2.0310	2.0977
C3	2.2736	1.3443		1.1674	3.2532	2.5793
N4	3.3788	2.5082	1.1674		4.3984	3.4695
H5	1.0888	2.0310	3.2532	4.3984		1.8713
H6	1.0938	2.0977	2.5793	3.4695	1.8713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	120.112	N2	C1	H5	117.865
N2	C1	H6	124.073	N2	C3	N4	173.700
H5	C1	H6	118.062

All results from a given calculation for H₂CNCN (cyanamide, methylene)

using model chemistry: G3B3

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Number	Element	Mulliken
1	C	-0.094
2	N	-0.344
3	C	0.506
4	N	-0.440
5	H	0.188
6	H	0.183

	x	y	z	Total
	0.514	-4.299	0.000	4.329
CHELPG
AIM
ESP

<r²>	70.695
(<r²>)^1/2	8.408

All results from a given calculation for H2CNCN (cyanamide, methylene)

using model chemistry: G3B3

States and conformations

All results from a given calculation for H₂CNCN (cyanamide, methylene)