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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A'
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-186.328940
Energy at 298.15K 
HF Energy-185.747186
Nuclear repulsion energy91.460578
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 MP2/6-31G**
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' 3314 3103 7.34 75.36 0.59 0.74
2 A' 3181 2979 12.15 86.18 0.12 0.22
3 A' 2188 2049 5.28 92.51 0.30 0.47
4 A' 1698 1590 13.19 11.97 0.21 0.35
5 A' 1535 1438 8.51 26.25 0.39 0.56
6 A' 1254 1174 7.69 4.16 0.74 0.85
7 A' 947 887 5.70 0.97 0.02 0.04
8 A' 607 569 2.54 1.53 0.38 0.55
9 A' 240 224 6.07 6.94 0.55 0.71
10 A" 1101 1032 19.38 0.22 0.75 0.86
11 A" 783 733 0.53 7.42 0.75 0.86
12 A" 348 326 9.81 0.59 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8597.5 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 8051.6 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 MP2/6-31G**
ABC
2.06774 0.17879 0.16456

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.089 -1.554 0.000
N2 -0.642 -0.493 0.000
C3 0.000 0.705 0.000
N4 0.456 1.799 0.000
H5 -0.418 -2.510 0.000
H6 1.177 -1.542 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.28812.26023.37271.08241.0875
N21.28811.35892.54162.02932.0994
C32.26021.35891.18573.24172.5367
N43.37272.54161.18574.39683.4182
H51.08242.02933.24174.39681.8650
H61.08752.09942.53673.41821.8650

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 117.252 N2 C1 H5 117.496
N2 C1 H6 123.981 N2 C3 N4 174.470
H5 C1 H6 118.522
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability