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

using model chemistry: MP3/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 MP3/daug-cc-pVDZ
 hartrees
Energy at 0K-186.374545
Energy at 298.15K 
HF Energy-185.774182
Nuclear repulsion energy91.659951
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/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' 3256 3256 3.81      
2 A' 3127 3127 10.66      
3 A' 2369 2369 26.72      
4 A' 1721 1721 16.70      
5 A' 1510 1510 13.22      
6 A' 1241 1241 9.06      
7 A' 945 945 4.15      
8 A' 635 635 2.76      
9 A' 254 254 6.17      
10 A" 1107 1107 19.77      
11 A" 782 782 0.48      
12 A" 365 365 8.60      

Unscaled Zero Point Vibrational Energy (zpe) 8655.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8655.9 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/daug-cc-pVDZ
ABC
2.04086 0.18012 0.16551

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.095 -1.548 0.000
N2 -0.645 -0.496 0.000
C3 0.000 0.712 0.000
N4 0.452 1.788 0.000
H5 -0.407 -2.519 0.000
H6 1.192 -1.517 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.28612.26183.35491.09311.0983
N21.28611.36942.53372.03722.1027
C32.26181.36941.16703.25662.5285
N43.35492.53371.16704.39183.3875
H51.09312.03723.25664.39181.8870
H61.09832.10272.52853.38751.8870

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 116.767 N2 C1 H5 117.569
N2 C1 H6 123.547 N2 C3 N4 174.677
H5 C1 H6 118.883
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability