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

using model chemistry: CCSD(T)/daug-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)/daug-cc-pVDZ
 hartrees
Energy at 0K-186.414016
Energy at 298.15K 
HF Energy-185.770114
Nuclear repulsion energy90.955967
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)/daug-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' 3211 3211        
2 A' 3078 3078        
3 A' 2209 2209        
4 A' 1641 1641        
5 A' 1475 1475        
6 A' 1214 1214        
7 A' 912 912        
8 A' 610 610        
9 A' 243 243        
10 A" 1067 1067        
11 A" 753 753        
12 A" 345 345        

Unscaled Zero Point Vibrational Energy (zpe) 8378.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8378.0 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)/daug-cc-pVDZ
ABC
2.01035 0.17752 0.16312

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.099 -1.559 0.000
N2 -0.650 -0.498 0.000
C3 0.000 0.712 0.000
N4 0.452 1.805 0.000
H5 -0.406 -2.533 0.000
H6 1.200 -1.528 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.29852.27293.38241.09641.1021
N21.29851.37322.55282.04912.1175
C32.27291.37321.18293.26952.5410
N43.38242.55281.18294.42133.4158
H51.09642.04913.26954.42131.8943
H61.10212.11752.54103.41581.8943

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 116.550 N2 C1 H5 117.406
N2 C1 H6 123.586 N2 C3 N4 174.208
H5 C1 H6 119.008
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability