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

using model chemistry: CCSD(T)/cc-pVQZ

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)/cc-pVQZ
 hartrees
Energy at 0K-186.604645
Energy at 298.15K 
HF Energy-185.826094
Nuclear repulsion energy92.206696
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)/cc-pVQZ
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 3120        
2 A' 3093 2999        
3 A' 2255 2187        
4 A' 1669 1618        
5 A' 1495 1449        
6 A' 1235 1198        
7 A' 936 907        
8 A' 625 606        
9 A' 247 240        
10 A" 1086 1053        
11 A" 772 748        
12 A" 364 353        

Unscaled Zero Point Vibrational Energy (zpe) 8496.5 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 8239.1 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)/cc-pVQZ
ABC
2.07684 0.18209 0.16742

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.088 -1.542 0.000
N2 -0.640 -0.488 0.000
C3 0.000 0.707 0.000
N4 0.455 1.777 0.000
H5 -0.417 -2.500 0.000
H6 1.177 -1.517 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.28102.24993.33921.08351.0887
N21.28101.35492.51602.02472.0882
C32.24991.35491.16373.23362.5161
N43.33922.51601.16374.36553.3728
H51.08352.02473.23364.36551.8723
H61.08872.08822.51613.37281.8723

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 117.176 N2 C1 H5 117.563
N2 C1 H6 123.373 N2 C3 N4 174.863
H5 C1 H6 119.064
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability