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

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

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)/6-31+G**
 hartrees
Energy at 0K-186.382876
Energy at 298.15K 
HF Energy-185.753491
Nuclear repulsion energy91.332621
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)/6-31+G**
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' 3280 3148        
2 A' 3149 3022        
3 A' 2241 2151        
4 A' 1675 1607        
5 A' 1512 1451        
6 A' 1244 1193        
7 A' 928 890        
8 A' 606 581        
9 A' 239 230        
10 A" 1074 1030        
11 A" 756 726        
12 A" 322 309        

Unscaled Zero Point Vibrational Energy (zpe) 8512.4 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 8168.5 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)/6-31+G**
ABC
2.05219 0.17841 0.16414

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.106 -1.555 0.000
N2 -0.641 -0.500 0.000
C3 0.000 0.708 0.000
N4 0.435 1.804 0.000
H5 -0.390 -2.519 0.000
H6 1.195 -1.526 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.29352.26643.37551.08381.0894
N21.29351.36802.54312.03472.1038
C32.26641.36801.17893.25092.5340
N43.37552.54311.17894.40113.4156
H51.08382.03473.25094.40111.8704
H61.08942.10382.53403.41561.8704

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 116.731 N2 C1 H5 117.452
N2 C1 H6 123.762 N2 C3 N4 173.714
H5 C1 H6 118.786
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability