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

using model chemistry: QCISD/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 QCISD/6-31G
 hartrees
Energy at 0K-186.069925
Energy at 298.15K 
HF Energy-185.642810
Nuclear repulsion energy90.079075
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/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' 3216 3099 12.00      
2 A' 3085 2972 14.86      
3 A' 2202 2122 11.68      
4 A' 1656 1596 15.93      
5 A' 1514 1459 12.32      
6 A' 1236 1191 3.10      
7 A' 868 836 2.91      
8 A' 569 548 1.84      
9 A' 227 219 7.09      
10 A" 1079 1039 25.68      
11 A" 754 727 0.08      
12 A" 277 267 9.19      

Unscaled Zero Point Vibrational Energy (zpe) 8340.7 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 8037.1 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/6-31G
ABC
2.27738 0.16866 0.15703

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.135 -1.605 0.000
N2 -0.589 -0.521 0.000
C3 0.000 0.731 0.000
N4 0.353 1.867 0.000
H5 -0.391 -2.560 0.000
H6 1.232 -1.620 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.30412.34053.47881.09011.0973
N21.30411.38362.56642.04922.1272
C32.34051.38361.18893.31472.6546
N43.47882.56641.18894.48893.5958
H51.09012.04923.31474.48891.8755
H61.09732.12722.65463.59581.8755

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 121.087 N2 C1 H5 117.449
N2 C1 H6 124.489 N2 C3 N4 172.076
H5 C1 H6 118.062
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability