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

using model chemistry: CCSD(T)/6-311G*

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)/6-311G*
 hartrees
Energy at 0K-186.421934
Energy at 298.15K 
HF Energy-185.786052
Nuclear repulsion energy91.635955
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)/6-311G*
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' 3203 3083        
2 A' 3077 2962        
3 A' 2243 2160        
4 A' 1657 1595        
5 A' 1490 1435        
6 A' 1233 1187        
7 A' 926 891        
8 A' 620 597        
9 A' 246 237        
10 A" 1061 1022        
11 A" 763 734        
12 A" 357 344        

Unscaled Zero Point Vibrational Energy (zpe) 8438.1 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 8122.5 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)/6-311G*
ABC
2.01269 0.18062 0.16575

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.088 -1.546 0.000
N2 -0.652 -0.489 0.000
C3 0.000 0.710 0.000
N4 0.468 1.783 0.000
H5 -0.417 -2.513 0.000
H6 1.183 -1.526 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.29012.25743.35111.09031.0956
N21.29011.36462.53342.03692.1076
C32.25741.36461.17123.24902.5289
N43.35112.53341.17124.38603.3854
H51.09032.03693.24904.38601.8802
H61.09562.10762.52893.38541.8802

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 116.467 N2 C1 H5 117.425
N2 C1 H6 123.912 N2 C3 N4 174.985
H5 C1 H6 118.662
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability