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

using model chemistry: MP3/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A'
Energy calculated at MP3/TZVP
 hartrees
Energy at 0K-186.409523
Energy at 298.15K 
HF Energy-185.807867
Nuclear repulsion energy92.667380
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 MP3/TZVP
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' 3280 3067 5.60      
2 A' 3157 2952 10.43      
3 A' 2420 2263 26.34      
4 A' 1749 1636 17.28      
5 A' 1554 1453 11.84      
6 A' 1279 1196 7.78      
7 A' 961 899 5.09      
8 A' 648 606 2.07      
9 A' 260 244 6.05      
10 A" 1116 1043 18.47      
11 A" 789 738 0.61      
12 A" 367 343 10.04      

Unscaled Zero Point Vibrational Energy (zpe) 8789.1 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 8219.6 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 MP3/TZVP
ABC
2.05922 0.18448 0.16931

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.084 -1.529 0.000
N2 -0.645 -0.486 0.000
C3 0.000 0.708 0.000
N4 0.465 1.762 0.000
H5 -0.412 -2.491 0.000
H6 1.171 -1.508 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.27272.23873.31271.08171.0872
N21.27271.35722.50672.01802.0840
C32.23871.35721.15153.22492.5063
N43.31272.50671.15154.34153.3450
H51.08172.01803.22494.34151.8630
H61.08722.08402.50633.34501.8630

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 116.655 N2 C1 H5 117.762
N2 C1 H6 123.841 N2 C3 N4 175.409
H5 C1 H6 118.397
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability