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

using model chemistry: MP2/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A'
Energy calculated at MP2/CEP-31G*
 hartrees
Energy at 0K-31.982542
Energy at 298.15K 
HF Energy-31.438474
Nuclear repulsion energy46.099284
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/CEP-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' 3285 3119 13.13 67.99 0.64 0.78
2 A' 3149 2989 24.37 86.15 0.17 0.30
3 A' 2150 2041 9.51 121.16 0.27 0.42
4 A' 1661 1577 9.73 20.62 0.16 0.27
5 A' 1506 1430 9.35 31.59 0.41 0.58
6 A' 1229 1167 6.54 5.16 0.74 0.85
7 A' 926 880 5.99 1.29 0.05 0.10
8 A' 604 574 0.77 1.53 0.37 0.54
9 A' 239 227 6.11 7.63 0.55 0.71
10 A" 1084 1029 30.69 0.68 0.75 0.86
11 A" 777 737 0.02 3.16 0.75 0.86
12 A" 356 338 6.42 0.14 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8482.4 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 8053.2 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/CEP-31G*
ABC
1.97073 0.17588 0.16147

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.092 -1.565 0.000
N2 -0.660 -0.497 0.000
C3 0.000 0.706 0.000
N4 0.470 1.815 0.000
H5 -0.419 -2.533 0.000
H6 1.193 -1.540 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.30562.27243.40081.09561.1015
N21.30561.37212.57352.05042.1262
C32.27241.37211.20473.26642.5433
N43.40082.57351.20474.43863.4322
H51.09562.05043.26644.43861.8941
H61.10152.12622.54333.43221.8941

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 116.111 N2 C1 H5 117.011
N2 C1 H6 123.876 N2 C3 N4 174.232
H5 C1 H6 119.113
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability