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

using model chemistry: CCSD(T)/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(T)/daug-cc-pVTZ
 hartrees
Energy at 0K-186.566154
Energy at 298.15K 
HF Energy-185.815099
Nuclear repulsion energy91.939603
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-pVTZ
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' 3210 3210        
2 A' 3084 3084        
3 A' 2238 2238        
4 A' 1657 1657        
5 A' 1487 1487        
6 A' 1225 1225        
7 A' 928 928        
8 A' 620 620        
9 A' 246 246        
10 A" 1079 1079        
11 A" 765 765        
12 A" 358 358        

Unscaled Zero Point Vibrational Energy (zpe) 8448.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8448.5 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-pVTZ
ABC
2.06429 0.18105 0.16645

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.090 -1.546 0.000
N2 -0.642 -0.490 0.000
C3 0.000 0.708 0.000
N4 0.455 1.783 0.000
H5 -0.415 -2.506 0.000
H6 1.180 -1.522 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.28502.25593.34911.08491.0902
N21.28501.35882.52372.02912.0938
C32.25591.35881.16753.24092.5229
N43.34912.52371.16754.37663.3834
H51.08492.02913.24094.37661.8745
H61.09022.09382.52293.38341.8745

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 117.106 N2 C1 H5 117.527
N2 C1 H6 123.443 N2 C3 N4 174.774
H5 C1 H6 119.030
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability