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

using model chemistry: CCSD(T)/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A'
Energy calculated at CCSD(T)/Def2TZVPP
 hartrees
Energy at 0K-186.556745
Energy at 298.15K 
HF Energy-185.819624
Nuclear repulsion energy92.000830
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 CCSD(T)/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' 3217 3217        
2 A' 3092 3092        
3 A' 2247 2247        
4 A' 1663 1663        
5 A' 1496 1496        
6 A' 1231 1231        
7 A' 930 930        
8 A' 624 624        
9 A' 248 248        
10 A" 1081 1081        
11 A" 766 766        
12 A" 361 361        

Unscaled Zero Point Vibrational Energy (zpe) 8478.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8478.4 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 CCSD(T)/Def2TZVPP
ABC
2.06035 0.18139 0.16672

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.088 -1.544 0.000
N2 -0.643 -0.488 0.000
C3 0.000 0.708 0.000
N4 0.459 1.780 0.000
H5 -0.417 -2.504 0.000
H6 1.177 -1.522 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.28402.25393.34531.08411.0895
N21.28401.35842.52262.02822.0929
C32.25391.35841.16673.23882.5213
N43.34532.52261.16674.37303.3792
H51.08412.02823.23884.37301.8719
H61.08952.09292.52133.37921.8719

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 117.049 N2 C1 H5 117.590
N2 C1 H6 123.510 N2 C3 N4 174.932
H5 C1 H6 118.900
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability