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

using model chemistry: MP4/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A'
Energy calculated at MP4/Def2TZVPP
 hartrees
Energy at 0K-186.563595
Energy at 298.15K 
HF Energy-185.817503
Nuclear repulsion energy91.742371
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 MP4/Def2TZVPP
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' 3215 3215        
2 A' 3088 3088        
3 A' 2136 2136        
4 A' 1644 1644        
5 A' 1490 1490        
6 A' 1224 1224        
7 A' 923 923        
8 A' 614 614        
9 A' 244 244        
10 A" 1075 1075        
11 A" 766 766        
12 A" 354 354        

Unscaled Zero Point Vibrational Energy (zpe) 8386.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8386.3 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 MP4/Def2TZVPP
ABC
2.07439 0.18001 0.16564

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.088 -1.550 0.000
N2 -0.640 -0.490 0.000
C3 0.000 0.706 0.000
N4 0.456 1.790 0.000
H5 -0.420 -2.508 0.000
H6 1.178 -1.531 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.28622.25773.36071.08451.0900
N21.28621.35632.53012.02982.0949
C32.25771.35631.17653.24112.5279
N43.36072.53011.17654.38673.3987
H51.08452.02983.24114.38671.8736
H61.09002.09492.52793.39871.8736

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 117.357 N2 C1 H5 117.532
N2 C1 H6 123.466 N2 C3 N4 174.650
H5 C1 H6 119.003
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability