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

using model chemistry: CCSD(T)/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A'
Energy calculated at CCSD(T)/cc-pVDZ
 hartrees
Energy at 0K-186.378388
Energy at 298.15K 
HF Energy-185.759988
Nuclear repulsion energy91.044318
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(T)/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3224 3156        
2 A' 3096 3030        
3 A' 2234 2187        
4 A' 1656 1621        
5 A' 1477 1446        
6 A' 1219 1193        
7 A' 922 902        
8 A' 608 595        
9 A' 243 237        
10 A" 1060 1037        
11 A" 760 744        
12 A" 349 342        

Unscaled Zero Point Vibrational Energy (zpe) 8423.5 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 8244.9 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/cc-pVDZ
ABC
1.97072 0.17877 0.16390

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.091 -1.552 0.000
N2 -0.660 -0.495 0.000
C3 0.000 0.710 0.000
N4 0.470 1.795 0.000
H5 -0.410 -2.530 0.000
H6 1.196 -1.524 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.29672.26373.36771.09951.1050
N21.29671.37372.55282.05082.1220
C32.26371.37371.18193.26622.5339
N43.36772.55281.18194.41353.3971
H51.09952.05083.26624.41351.8952
H61.10502.12202.53393.39711.8952

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 115.897 N2 C1 H5 117.481
N2 C1 H6 123.953 N2 C3 N4 174.703
H5 C1 H6 118.566
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability