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

using model chemistry: MP4=FULL/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 MP4=FULL/6-311G**
 hartrees
Energy at 0K-186.520131
Energy at 298.15K 
HF Energy-185.787782
Nuclear repulsion energy91.489949
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 MP4=FULL/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' 3217 3093        
2 A' 3090 2971        
3 A' 2143 2060        
4 A' 1644 1581        
5 A' 1491 1434        
6 A' 1224 1177        
7 A' 923 887        
8 A' 610 587        
9 A' 244 235        
10 A" 1067 1026        
11 A" 769 739        
12 A" 356 342        

Unscaled Zero Point Vibrational Energy (zpe) 8388.2 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 8065.3 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 MP4=FULL/6-311G**
ABC
2.03221 0.17965 0.16506

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.087 -1.550 0.000
N2 -0.648 -0.490 0.000
C3 0.000 0.707 0.000
N4 0.465 1.791 0.000
H5 -0.421 -2.514 0.000
H6 1.182 -1.533 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.29042.25883.36261.08961.0953
N21.29041.36092.53792.03702.1069
C32.25881.36091.17963.24842.5330
N43.36262.53791.17964.39543.4009
H51.08962.03703.24844.39541.8795
H61.09532.10692.53303.40091.8795

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 116.829 N2 C1 H5 117.472
N2 C1 H6 123.848 N2 C3 N4 174.773
H5 C1 H6 118.681
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability