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

using model chemistry: MP3/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A'
Energy calculated at MP3/cc-pVTZ
 hartrees
Energy at 0K-186.508000
Energy at 298.15K 
HF Energy-185.815744
Nuclear repulsion energy92.673226
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/cc-pVTZ
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' 3258 3078 3.47      
2 A' 3138 2964 9.47      
3 A' 2405 2272 28.29      
4 A' 1744 1648 20.01      
5 A' 1528 1443 15.24      
6 A' 1259 1189 9.65      
7 A' 960 907 5.04      
8 A' 646 610 3.90      
9 A' 259 245 6.01      
10 A" 1124 1062 19.56      
11 A" 796 752 0.93      
12 A" 381 360 9.47      

Unscaled Zero Point Vibrational Energy (zpe) 8748.5 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 8264.7 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/cc-pVTZ
ABC
2.09187 0.18389 0.16903

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.088 -1.533 0.000
N2 -0.638 -0.488 0.000
C3 0.000 0.708 0.000
N4 0.453 1.767 0.000
H5 -0.410 -2.492 0.000
H6 1.174 -1.507 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.27222.24243.31971.08121.0861
N21.27221.35552.50512.01692.0789
C32.24241.35551.15183.22632.5071
N43.31972.50511.15184.34573.3526
H51.08122.01693.22634.34571.8656
H61.08612.07892.50713.35261.8656

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 117.124 N2 C1 H5 117.741
N2 C1 H6 123.459 N2 C3 N4 175.094
H5 C1 H6 118.800
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability