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

using model chemistry: QCISD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A'
Energy calculated at QCISD/cc-pVDZ
 hartrees
Energy at 0K-186.354546
Energy at 298.15K 
HF Energy-185.761994
Nuclear repulsion energy91.342142
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/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3238 3107 6.50      
2 A' 3115 2989 12.39      
3 A' 2294 2201 16.69      
4 A' 1699 1630 24.84      
5 A' 1494 1433 12.24      
6 A' 1232 1182 8.59      
7 A' 934 896 4.44      
8 A' 621 596 2.68      
9 A' 251 241 5.31      
10 A" 1088 1043 16.53      
11 A" 773 741 0.69      
12 A" 362 347 8.32      

Unscaled Zero Point Vibrational Energy (zpe) 8550.2 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 8203.1 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 QCISD/cc-pVDZ
ABC
1.98752 0.17975 0.16484

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.087 -1.547 0.000
N2 -0.658 -0.494 0.000
C3 0.000 0.712 0.000
N4 0.472 1.788 0.000
H5 -0.414 -2.524 0.000
H6 1.190 -1.523 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.28982.26003.35671.09831.1034
N21.28981.37292.54572.04522.1150
C32.26001.37291.17523.26212.5313
N43.35672.54571.17524.40203.3873
H51.09832.04523.26214.40201.8912
H61.10342.11502.53133.38731.8912

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 116.119 N2 C1 H5 117.603
N2 C1 H6 124.002 N2 C3 N4 175.062
H5 C1 H6 118.395
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability