return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A'
Energy calculated at CCSD/daug-cc-pVTZ
 hartrees
Energy at 0K-186.527654
Energy at 298.15K 
HF Energy-185.817347
Nuclear repulsion energy92.365802
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD/daug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CCSD/daug-cc-pVTZ
ABC
2.08338 0.18259 0.16788

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.085 -1.539 0.000
N2 -0.640 -0.488 0.000
C3 0.000 0.709 0.000
N4 0.458 1.773 0.000
H5 -0.418 -2.498 0.000
H6 1.173 -1.517 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.27602.24943.33231.08331.0883
N21.27601.35772.51372.02142.0846
C32.24941.35771.15823.23412.5169
N43.33232.51371.15824.35953.3669
H51.08332.02143.23414.35951.8693
H61.08832.08462.51693.36691.8693

picture of cyanamide, methylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 117.284 N2 C1 H5 117.682
N2 C1 H6 123.499 N2 C3 N4 175.219
H5 C1 H6 118.820
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability