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

using model chemistry: CID/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A'
Energy calculated at CID/Def2TZVPP
 hartrees
Energy at 0K-186.418484
Energy at 298.15K 
HF Energy-185.824193
Nuclear repulsion energy93.280954
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 CID/Def2TZVPP
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' 3322 3322 3.19      
2 A' 3204 3204 11.46      
3 A' 2457 2457 54.31      
4 A' 1807 1807 44.19      
5 A' 1571 1571 21.57      
6 A' 1292 1292 11.13      
7 A' 991 991 6.12      
8 A' 677 677 5.51      
9 A' 271 271 6.99      
10 A" 1182 1182 16.34      
11 A" 819 819 1.87      
12 A" 410 410 11.33      

Unscaled Zero Point Vibrational Energy (zpe) 9001.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9001.0 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 CID/Def2TZVPP
ABC
2.13278 0.18590 0.17099

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.074 -1.526 0.000
N2 -0.633 -0.481 0.000
C3 0.000 0.708 0.000
N4 0.466 1.752 0.000
H5 -0.430 -2.477 0.000
H6 1.155 -1.514 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.26132.23483.30051.07631.0809
N21.26131.34692.48842.00632.0649
C32.23481.34691.14303.21372.5045
N43.30052.48841.14304.32233.3378
H51.07632.00633.21374.32231.8538
H61.08092.06492.50453.33781.8538

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 117.888 N2 C1 H5 118.027
N2 C1 H6 123.491 N2 C3 N4 176.046
H5 C1 H6 118.482
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability