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

using model chemistry: QCISD(T)/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A'
Energy calculated at QCISD(T)/TZVP
 hartrees
Energy at 0K-186.452964
Energy at 298.15K 
HF Energy-185.804251
Nuclear repulsion energy91.903222
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 QCISD(T)/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' 3231 3112        
2 A' 3104 2990        
3 A' 2248 2165        
4 A' 1665 1604        
5 A' 1514 1458        
6 A' 1250 1204        
7 A' 926 892        
8 A' 621 598        
9 A' 248 238        
10 A" 1073 1034        
11 A" 760 732        
12 A" 345 332        

Unscaled Zero Point Vibrational Energy (zpe) 8491.7 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 8179.2 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 QCISD(T)/TZVP
ABC
2.02593 0.18159 0.16665

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.085 -1.542 0.000
N2 -0.651 -0.488 0.000
C3 0.000 0.708 0.000
N4 0.469 1.778 0.000
H5 -0.416 -2.504 0.000
H6 1.176 -1.523 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.28602.25163.34211.08511.0911
N21.28601.36092.52682.03032.0998
C32.25161.36091.16823.23902.5218
N43.34212.52681.16824.37273.3756
H51.08512.03033.23904.37271.8708
H61.09112.09982.52183.37561.8708

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 116.538 N2 C1 H5 117.551
N2 C1 H6 123.888 N2 C3 N4 175.104
H5 C1 H6 118.561
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability