return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP4/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A'
Energy calculated at MP4/daug-cc-pVDZ
 hartrees
Energy at 0K-186.417924
Energy at 298.15K 
HF Energy-185.768050
Nuclear repulsion energy90.744502
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/daug-cc-pVDZ
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' 3214 3214        
2 A' 3078 3078        
3 A' 2106 2106        
4 A' 1626 1626        
5 A' 1472 1472        
6 A' 1209 1209        
7 A' 906 906        
8 A' 602 602        
9 A' 240 240        
10 A" 1065 1065        
11 A" 756 756        
12 A" 339 339        

Unscaled Zero Point Vibrational Energy (zpe) 8305.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8305.3 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/daug-cc-pVDZ
ABC
2.02638 0.17631 0.16220

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.099 -1.564 0.000
N2 -0.646 -0.499 0.000
C3 0.000 0.710 0.000
N4 0.449 1.814 0.000
H5 -0.410 -2.536 0.000
H6 1.201 -1.538 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.29992.27643.39631.09651.1023
N21.29991.37092.55922.05002.1189
C32.27641.37091.19183.27122.5481
N43.39632.55921.19184.43343.4348
H51.09652.05003.27124.43341.8951
H61.10232.11892.54813.43481.8951

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 116.903 N2 C1 H5 117.366
N2 C1 H6 123.576 N2 C3 N4 173.995
H5 C1 H6 119.058
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability