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

using model chemistry: QCISD(T)=FULL/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 QCISD(T)=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-186.425431
Energy at 298.15K 
HF Energy-185.770328
Nuclear repulsion energy91.008859
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)=FULL/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' 3215 3215        
2 A' 3081 3081        
3 A' 2208 2208        
4 A' 1643 1643        
5 A' 1477 1477        
6 A' 1214 1214        
7 A' 914 914        
8 A' 611 611        
9 A' 244 244        
10 A" 1069 1069        
11 A" 753 753        
12 A" 347 347        

Unscaled Zero Point Vibrational Energy (zpe) 8387.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8387.5 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)=FULL/daug-cc-pVDZ
ABC
2.01764 0.17764 0.16327

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.098 -1.559 0.000
N2 -0.649 -0.497 0.000
C3 0.000 0.711 0.000
N4 0.452 1.804 0.000
H5 -0.407 -2.531 0.000
H6 1.199 -1.529 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.29772.27223.38171.09561.1013
N21.29771.37152.55092.04802.1160
C32.27221.37151.18273.26772.5410
N43.38172.55091.18274.41953.4163
H51.09562.04803.26774.41951.8929
H61.10132.11602.54103.41631.8929

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 116.669 N2 C1 H5 117.431
N2 C1 H6 123.572 N2 C3 N4 174.228
H5 C1 H6 118.997
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability