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

using model chemistry: QCISD(T)/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A'
Energy calculated at QCISD(T)/daug-cc-pVTZ
 hartrees
Energy at 0K-186.567159
Energy at 298.15K 
HF Energy-185.814934
Nuclear repulsion energy91.912316
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 QCISD(T)/daug-cc-pVTZ
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' 3208 3208        
2 A' 3083 3083        
3 A' 2232 2232        
4 A' 1655 1655        
5 A' 1485 1485        
6 A' 1224 1224        
7 A' 927 927        
8 A' 619 619        
9 A' 246 246        
10 A" 1078 1078        
11 A" 764 764        
12 A" 357 357        

Unscaled Zero Point Vibrational Energy (zpe) 8438.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8438.6 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 QCISD(T)/daug-cc-pVTZ
ABC
2.06424 0.18093 0.16635

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.090 -1.546 0.000
N2 -0.642 -0.490 0.000
C3 0.000 0.708 0.000
N4 0.455 1.784 0.000
H5 -0.415 -2.507 0.000
H6 1.180 -1.522 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.28542.25643.35041.08511.0904
N21.28541.35892.52442.02952.0944
C32.25641.35891.16813.24142.5236
N43.35042.52441.16814.37793.3851
H51.08512.02953.24144.37791.8747
H61.09042.09442.52363.38511.8747

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 117.113 N2 C1 H5 117.523
N2 C1 H6 123.446 N2 C3 N4 174.742
H5 C1 H6 119.031
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability