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

using model chemistry: CCSD(T)/6-31G**

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)/6-31G**
 hartrees
Energy at 0K-186.371760
Energy at 298.15K 
HF Energy-185.748221
Nuclear repulsion energy91.403955
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)/6-31G**
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' 3279 3111        
2 A' 3152 2990        
3 A' 2257 2140        
4 A' 1684 1597        
5 A' 1517 1439        
6 A' 1246 1182        
7 A' 930 882        
8 A' 607 576        
9 A' 238 226        
10 A" 1078 1022        
11 A" 766 727        
12 A" 339 321        

Unscaled Zero Point Vibrational Energy (zpe) 8546.1 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 8106.0 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)/6-31G**
ABC
2.03170 0.17906 0.16456

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.094 -1.552 0.000
N2 -0.648 -0.495 0.000
C3 0.000 0.710 0.000
N4 0.456 1.796 0.000
H5 -0.405 -2.515 0.000
H6 1.183 -1.533 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.29182.26393.36751.08391.0891
N21.29181.36772.54272.03442.1045
C32.26391.36771.17793.24962.5352
N43.36752.54271.17794.39543.4067
H51.08392.03443.24964.39541.8668
H61.08912.10452.53523.40671.8668

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 116.665 N2 C1 H5 117.543
N2 C1 H6 124.022 N2 C3 N4 174.508
H5 C1 H6 118.435
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability