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

using model chemistry: CCSD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A'
Energy calculated at CCSD/6-311G*
 hartrees
Energy at 0K-186.392643
Energy at 298.15K 
HF Energy-185.788285
Nuclear repulsion energy92.008614
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/6-311G*
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' 3224 3074 7.32      
2 A' 3104 2959 14.11      
3 A' 2320 2212 17.69      
4 A' 1709 1630 21.63      
5 A' 1512 1441 15.35      
6 A' 1249 1191 7.23      
7 A' 940 897 5.44      
8 A' 636 606 2.86      
9 A' 255 243 6.05      
10 A" 1091 1041 21.46      
11 A" 780 743 1.07      
12 A" 371 354 9.28      

Unscaled Zero Point Vibrational Energy (zpe) 8594.9 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 8195.3 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/6-311G*
ABC
2.03253 0.18189 0.16695

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.084 -1.540 0.000
N2 -0.649 -0.489 0.000
C3 0.000 0.711 0.000
N4 0.469 1.775 0.000
H5 -0.419 -2.505 0.000
H6 1.178 -1.522 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.28192.25243.33721.08871.0936
N21.28191.36392.52472.02982.0988
C32.25241.36391.16283.24342.5242
N43.33722.52471.16284.37143.3721
H51.08872.02983.24344.37141.8754
H61.09362.09882.52423.37211.8754

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 116.671 N2 C1 H5 117.559
N2 C1 H6 123.948 N2 C3 N4 175.352
H5 C1 H6 118.493
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability