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

using model chemistry: CISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A'
Energy calculated at CISD/3-21G
 hartrees
Energy at 0K-185.058279
Energy at 298.15K 
HF Energy-184.695441
Nuclear repulsion energy91.468214
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 CISD/3-21G
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' 3277 3084 12.26      
2 A' 3158 2973 10.50      
3 A' 2361 2222 14.55      
4 A' 1723 1622 23.51      
5 A' 1579 1487 14.42      
6 A' 1282 1207 3.97      
7 A' 893 841 3.35      
8 A' 631 594 4.18      
9 A' 266 250 7.05      
10 A" 1154 1087 26.31      
11 A" 815 767 0.79      
12 A" 401 378 9.36      

Unscaled Zero Point Vibrational Energy (zpe) 8769.9 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 8255.1 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 CISD/3-21G
ABC
2.27802 0.17458 0.16215

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.096 -1.580 0.000
N2 -0.598 -0.500 0.000
C3 0.000 0.730 0.000
N4 0.409 1.819 0.000
H5 -0.430 -2.525 0.000
H6 1.183 -1.611 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.28352.31113.41341.08141.0875
N21.28351.36752.52872.03162.0995
C32.31111.36751.16403.28252.6227
N43.41342.52871.16404.42433.5169
H51.08142.03163.28254.42431.8534
H61.08752.09952.62273.51691.8534

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 121.303 N2 C1 H5 118.176
N2 C1 H6 124.415 N2 C3 N4 174.607
H5 C1 H6 117.409
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability