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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-186.317627
Energy at 298.15K 
HF Energy-185.748203
Nuclear repulsion energy92.025417
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 MP3/6-31G*
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' 3285 3083 6.63      
2 A' 3167 2972 8.64      
3 A' 2416 2268 21.02      
4 A' 1756 1648 19.45      
5 A' 1543 1448 10.28      
6 A' 1269 1191 6.85      
7 A' 961 902 4.44      
8 A' 632 593 3.20      
9 A' 249 234 6.47      
10 A" 1109 1041 22.74      
11 A" 790 741 0.84      
12 A" 356 334 10.92      

Unscaled Zero Point Vibrational Energy (zpe) 8766.4 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 8228.2 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 MP3/6-31G*
ABC
2.05998 0.18142 0.16674

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.092 -1.542 0.000
N2 -0.643 -0.493 0.000
C3 0.000 0.710 0.000
N4 0.453 1.781 0.000
H5 -0.406 -2.507 0.000
H6 1.183 -1.523 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.28032.25383.34231.08651.0913
N21.28031.36442.52442.02772.0963
C32.25381.36441.16263.24292.5272
N43.34232.52441.16264.37343.3838
H51.08652.02773.24294.37341.8696
H61.09132.09632.52723.38381.8696

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 116.864 N2 C1 H5 117.664
N2 C1 H6 124.042 N2 C3 N4 174.807
H5 C1 H6 118.294
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability