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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-186.384893
Energy at 298.15K 
HF Energy-185.788960
Nuclear repulsion energy92.150629
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' 3228 3083 7.30      
2 A' 3108 2968 12.14      
3 A' 2347 2242 15.27      
4 A' 1731 1654 15.46      
5 A' 1519 1451 12.37      
6 A' 1254 1198 7.41      
7 A' 947 904 5.29      
8 A' 639 610 3.03      
9 A' 257 245 6.00      
10 A" 1095 1046 23.12      
11 A" 788 753 1.01      
12 A" 373 356 9.47      

Unscaled Zero Point Vibrational Energy (zpe) 8643.0 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 8254.9 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 CCD/6-311G*
ABC
2.04306 0.18235 0.16741

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 0.084 -1.538 0.000
N2 -0.647 -0.489 0.000
C3 0.000 0.711 0.000
N4 0.467 1.773 0.000
H5 -0.418 -2.503 0.000
H6 1.178 -1.518 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.27852.24993.33231.08871.0934
N21.27851.36352.52142.02712.0952
C32.24991.36351.16003.24112.5210
N43.33232.52141.16004.36663.3670
H51.08872.02713.24114.36661.8754
H61.09342.09522.52103.36701.8754

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 116.735 N2 C1 H5 117.589
N2 C1 H6 123.906 N2 C3 N4 175.370
H5 C1 H6 118.506
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability