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

using model chemistry: MP4=FULL/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 MP4=FULL/3-21G
 hartrees
Energy at 0K-185.136324
Energy at 298.15K 
HF Energy-184.688034
Nuclear repulsion energy90.131546
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 MP4=FULL/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' 3186 3118        
2 A' 3059 2994        
3 A' 2073 2029        
4 A' 1620 1585        
5 A' 1484 1453        
6 A' 1236 1210        
7 A' 828 810        
8 A' 593 581        
9 A' 249 243        
10 A" 1078 1055        
11 A" 777 760        
12 A" 370 362        

Unscaled Zero Point Vibrational Energy (zpe) 8275.4 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 8100.0 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 MP4=FULL/3-21G
ABC
2.20644 0.16988 0.15773

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.110 -1.600 0.000
N2 -0.607 -0.509 0.000
C3 0.000 0.729 0.000
N4 0.400 1.852 0.000
H5 -0.414 -2.554 0.000
H6 1.205 -1.626 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.30542.33183.46451.08861.0955
N21.30541.37922.56742.05452.1288
C32.33181.37921.19223.30972.6458
N43.46452.56741.19224.48143.5704
H51.08862.05453.30974.48141.8659
H61.09552.12882.64583.57041.8659

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 120.567 N2 C1 H5 117.948
N2 C1 H6 124.686 N2 C3 N4 173.491
H5 C1 H6 117.366
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability