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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-186.061976
Energy at 298.15K 
HF Energy-185.644069
Nuclear repulsion energy90.285569
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' 3228 3097 12.71      
2 A' 3098 2973 12.58      
3 A' 2248 2157 6.80      
4 A' 1683 1615 6.18      
5 A' 1530 1468 5.36      
6 A' 1245 1195 3.89      
7 A' 879 843 2.74      
8 A' 575 552 1.65      
9 A' 229 220 7.07      
10 A" 1082 1038 29.15      
11 A" 767 736 0.06      
12 A" 278 267 9.58      

Unscaled Zero Point Vibrational Energy (zpe) 8420.8 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 8079.8 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
2.29418 0.16932 0.15769

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 0.137 -1.601 0.000
N2 -0.586 -0.522 0.000
C3 0.000 0.731 0.000
N4 0.347 1.864 0.000
H5 -0.385 -2.557 0.000
H6 1.234 -1.612 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.29922.33623.47111.08951.0966
N21.29921.38322.56142.04542.1214
C32.33621.38321.18453.31092.6481
N43.47112.56141.18454.48113.5871
H51.08952.04543.31094.48111.8744
H61.09662.12142.64813.58711.8744

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 121.104 N2 C1 H5 117.535
N2 C1 H6 124.403 N2 C3 N4 171.965
H5 C1 H6 118.062
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability