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

using model chemistry: CCSD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A'
Energy calculated at CCSD/TZVP
 hartrees
Energy at 0K-186.421839
Energy at 298.15K 
HF Energy-185.806526
Nuclear repulsion energy92.311130
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 CCSD/TZVP
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' 3253 3104 6.23      
2 A' 3131 2988 13.67      
3 A' 2332 2226 21.23      
4 A' 1719 1640 21.63      
5 A' 1539 1468 14.06      
6 A' 1267 1209 7.22      
7 A' 942 899 5.68      
8 A' 637 608 1.98      
9 A' 257 245 6.12      
10 A" 1107 1057 16.84      
11 A" 778 742 0.64      
12 A" 362 346 10.13      

Unscaled Zero Point Vibrational Energy (zpe) 8661.3 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 8266.3 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 CCSD/TZVP
ABC
2.04851 0.18299 0.16798

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.082 -1.535 0.000
N2 -0.647 -0.487 0.000
C3 0.000 0.709 0.000
N4 0.469 1.769 0.000
H5 -0.417 -2.497 0.000
H6 1.171 -1.518 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.27712.24593.32701.08341.0890
N21.27711.36002.51722.02282.0904
C32.24591.36001.15923.23282.5163
N43.32702.51721.15924.35693.3614
H51.08342.02283.23284.35691.8656
H61.08902.09042.51633.36141.8656

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 116.749 N2 C1 H5 117.715
N2 C1 H6 123.927 N2 C3 N4 175.451
H5 C1 H6 118.358
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability