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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A'
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-186.393101
Energy at 298.15K 
HF Energy-185.788667
Nuclear repulsion energy91.739825
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 MP2/6-311G**
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' 3252 3090 5.58 78.87 0.59 0.74
2 A' 3122 2966 13.55 92.31 0.14 0.25
3 A' 2179 2071 5.72 109.27 0.28 0.44
4 A' 1670 1587 10.30 19.70 0.19 0.31
5 A' 1511 1436 10.64 24.38 0.42 0.60
6 A' 1236 1175 8.58 2.91 0.74 0.85
7 A' 943 896 5.94 0.96 0.02 0.04
8 A' 615 585 2.25 1.42 0.31 0.48
9 A' 246 234 5.50 7.20 0.56 0.72
10 A" 1089 1035 20.22 0.12 0.75 0.86
11 A" 781 742 0.62 4.76 0.75 0.86
12 A" 361 343 8.21 0.36 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8502.4 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 8079.0 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 MP2/6-311G**
ABC
2.05107 0.18053 0.16593

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.087 -1.546 0.000
N2 -0.645 -0.489 0.000
C3 0.000 0.704 0.000
N4 0.462 1.788 0.000
H5 -0.422 -2.507 0.000
H6 1.179 -1.529 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.28602.25183.35501.08691.0923
N21.28601.35582.53142.03032.0995
C32.25181.35581.17833.23822.5247
N43.35502.53141.17834.38453.3930
H51.08692.03033.23824.38451.8759
H61.09232.09952.52473.39301.8759

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 116.915 N2 C1 H5 117.417
N2 C1 H6 123.760 N2 C3 N4 174.691
H5 C1 H6 118.823
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability