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

using model chemistry: CCD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A'
Energy calculated at CCD/6-311G**
 hartrees
Energy at 0K-186.399757
Energy at 298.15K 
HF Energy-185.792366
Nuclear repulsion energy92.171020
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 CCD/6-311G**
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' 3237 3091 6.76      
2 A' 3118 2978 11.53      
3 A' 2348 2243 14.48      
4 A' 1731 1653 15.76      
5 A' 1524 1456 10.63      
6 A' 1251 1195 8.90      
7 A' 947 905 4.84      
8 A' 636 607 2.95      
9 A' 256 245 5.75      
10 A" 1104 1054 19.01      
11 A" 790 754 0.83      
12 A" 372 355 9.59      

Unscaled Zero Point Vibrational Energy (zpe) 8657.0 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 8268.3 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 CCD/6-311G**
ABC
2.04216 0.18247 0.16750

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.085 -1.537 0.000
N2 -0.648 -0.490 0.000
C3 0.000 0.710 0.000
N4 0.466 1.772 0.000
H5 -0.415 -2.503 0.000
H6 1.178 -1.515 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.27812.24873.33111.08801.0929
N21.27811.36362.52142.02712.0937
C32.24871.36361.15993.24022.5176
N43.33112.52141.15994.36553.3636
H51.08802.02713.24024.36551.8741
H61.09292.09372.51763.36361.8741

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 116.658 N2 C1 H5 117.682
N2 C1 H6 123.834 N2 C3 N4 175.327
H5 C1 H6 118.484
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability