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

using model chemistry: MP4=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 MP4=FULL/6-31G*
 hartrees
Energy at 0K-186.375357
Energy at 298.15K 
HF Energy-185.743120
Nuclear repulsion energy91.240926
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=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' 3235 3111        
2 A' 3112 2992        
3 A' 2162 2079        
4 A' 1667 1603        
5 A' 1508 1450        
6 A' 1240 1192        
7 A' 928 892        
8 A' 606 583        
9 A' 240 230        
10 A" 1071 1030        
11 A" 771 742        
12 A" 351 338        

Unscaled Zero Point Vibrational Energy (zpe) 8445.5 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 8121.2 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=FULL/6-31G*
ABC
2.04790 0.17814 0.16389

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.089 -1.556 0.000
N2 -0.644 -0.493 0.000
C3 0.000 0.708 0.000
N4 0.459 1.801 0.000
H5 -0.420 -2.520 0.000
H6 1.184 -1.547 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.29202.26633.37781.09001.0955
N21.29201.36292.54542.03962.1109
C32.26631.36291.18543.25552.5473
N43.37782.54541.18544.40973.4258
H51.09002.03963.25554.40971.8768
H61.09552.11092.54733.42581.8768

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 117.196 N2 C1 H5 117.552
N2 C1 H6 124.098 N2 C3 N4 174.563
H5 C1 H6 118.350
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability