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

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A'
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-185.054222
Energy at 298.15K 
HF Energy-184.695676
Nuclear repulsion energy91.537091
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 CID/3-21G*
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' 3282 3054 12.24      
2 A' 3164 2944 9.80      
3 A' 2375 2210 13.69      
4 A' 1730 1610 21.08      
5 A' 1583 1473 12.59      
6 A' 1285 1196 4.12      
7 A' 896 834 3.31      
8 A' 633 589 4.09      
9 A' 266 248 7.05      
10 A" 1155 1075 27.15      
11 A" 818 761 0.82      
12 A" 402 375 9.58      

Unscaled Zero Point Vibrational Energy (zpe) 8795.2 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 8183.9 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 CID/3-21G*
ABC
2.27916 0.17487 0.16241

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.096 -1.578 0.000
N2 -0.598 -0.500 0.000
C3 0.000 0.729 0.000
N4 0.408 1.818 0.000
H5 -0.428 -2.524 0.000
H6 1.183 -1.608 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.28212.30943.41021.08121.0873
N21.28211.36742.52722.03052.0978
C32.30941.36741.16253.28102.6199
N43.41022.52721.16254.42133.5126
H51.08122.03053.28104.42131.8530
H61.08732.09782.61993.51261.8530

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 121.255 N2 C1 H5 118.200
N2 C1 H6 124.388 N2 C3 N4 174.604
H5 C1 H6 117.412
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability