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

using model chemistry: QCISD(T)=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A'
Energy calculated at QCISD(T)=FULL/6-31G*
 hartrees
Energy at 0K-186.372608
Energy at 298.15K 
HF Energy-185.744803
Nuclear repulsion energy91.411866
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 QCISD(T)=FULL/6-31G*
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' 3232 3232        
2 A' 3111 3111        
3 A' 2257 2257        
4 A' 1677 1677        
5 A' 1509 1509        
6 A' 1242 1242        
7 A' 931 931        
8 A' 612 612        
9 A' 241 241        
10 A" 1072 1072        
11 A" 766 766        
12 A" 352 352        

Unscaled Zero Point Vibrational Energy (zpe) 8500.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8500.6 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 QCISD(T)=FULL/6-31G*
ABC
2.03593 0.17911 0.16462

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.091 -1.552 0.000
N2 -0.647 -0.493 0.000
C3 0.000 0.710 0.000
N4 0.459 1.794 0.000
H5 -0.414 -2.518 0.000
H6 1.186 -1.538 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.29112.26413.36681.08991.0952
N21.29111.36532.54002.03902.1099
C32.26411.36531.17743.25462.5417
N43.36682.54001.17744.40003.4109
H51.08992.03903.25464.40001.8765
H61.09522.10992.54173.41091.8765

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 116.899 N2 C1 H5 117.561
N2 C1 H6 124.085 N2 C3 N4 174.654
H5 C1 H6 118.353
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability