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

using model chemistry: QCISD(T)/Def2TZVPP

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)/Def2TZVPP
 hartrees
Energy at 0K-186.557752
Energy at 298.15K 
HF Energy-185.819471
Nuclear repulsion energy91.977553
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)/Def2TZVPP
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' 3216 3216        
2 A' 3091 3091        
3 A' 2241 2241        
4 A' 1661 1661        
5 A' 1495 1495        
6 A' 1230 1230        
7 A' 929 929        
8 A' 623 623        
9 A' 248 248        
10 A" 1080 1080        
11 A" 765 765        
12 A" 360 360        

Unscaled Zero Point Vibrational Energy (zpe) 8468.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8468.9 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)/Def2TZVPP
ABC
2.05951 0.18131 0.16664

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.088 -1.545 0.000
N2 -0.643 -0.488 0.000
C3 0.000 0.708 0.000
N4 0.460 1.781 0.000
H5 -0.417 -2.504 0.000
H6 1.177 -1.522 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.28442.25423.34631.08421.0895
N21.28441.35842.52322.02852.0932
C32.25421.35841.16743.23912.5215
N43.34632.52321.16744.37393.3800
H51.08422.02853.23914.37391.8721
H61.08952.09322.52153.38001.8721

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 117.048 N2 C1 H5 117.586
N2 C1 H6 123.500 N2 C3 N4 174.923
H5 C1 H6 118.913
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability