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

using model chemistry: CCD/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 CCD/6-31G**
 hartrees
Energy at 0K-186.338695
Energy at 298.15K 
HF Energy-185.751016
Nuclear repulsion energy91.887184
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/6-31G**
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' 3303 3097 8.96      
2 A' 3181 2983 11.11      
3 A' 2358 2211 12.99      
4 A' 1754 1645 16.64      
5 A' 1547 1451 7.96      
6 A' 1267 1188 7.95      
7 A' 951 892 4.51      
8 A' 625 586 3.08      
9 A' 248 232 6.30      
10 A" 1113 1044 18.75      
11 A" 791 741 0.66      
12 A" 356 333 11.12      

Unscaled Zero Point Vibrational Energy (zpe) 8746.9 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 8201.1 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 CCD/6-31G**
ABC
2.05733 0.18073 0.16613

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.089 -1.544 0.000
N2 -0.645 -0.494 0.000
C3 0.000 0.711 0.000
N4 0.458 1.784 0.000
H5 -0.407 -2.506 0.000
H6 1.176 -1.526 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.28082.25683.34891.08241.0872
N21.28081.36682.53172.02542.0928
C32.25681.36681.16733.24242.5274
N43.34892.53171.16734.37673.3876
H51.08242.02543.24244.37671.8623
H61.08722.09282.52743.38761.8623

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 116.907 N2 C1 H5 117.728
N2 C1 H6 124.010 N2 C3 N4 174.977
H5 C1 H6 118.263
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability