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

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-186.331987
Energy at 298.15K 
HF Energy-185.746316
Nuclear repulsion energy91.622938
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/6-31G*
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' 3249 3094 8.47      
2 A' 3132 2983 12.70      
3 A' 2313 2203 18.68      
4 A' 1716 1634 26.28      
5 A' 1523 1451 12.90      
6 A' 1254 1194 6.46      
7 A' 940 896 5.03      
8 A' 621 592 3.15      
9 A' 245 234 6.55      
10 A" 1097 1045 20.08      
11 A" 775 738 0.96      
12 A" 354 337 10.88      

Unscaled Zero Point Vibrational Energy (zpe) 8609.8 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 8199.1 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/6-31G*
ABC
2.03900 0.17993 0.16534

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.088 -1.548 0.000
N2 -0.647 -0.493 0.000
C3 0.000 0.712 0.000
N4 0.463 1.788 0.000
H5 -0.415 -2.514 0.000
H6 1.181 -1.534 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.28592.26113.35691.08891.0938
N21.28591.36722.53642.03412.1045
C32.26111.36721.17163.25182.5377
N43.35692.53641.17164.39033.3993
H51.08892.03413.25184.39031.8732
H61.09382.10452.53773.39931.8732

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 116.887 N2 C1 H5 117.617
N2 C1 H6 124.153 N2 C3 N4 175.001
H5 C1 H6 118.230
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability