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

using model chemistry: MP2/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A'
Energy calculated at MP2/STO-3G
 hartrees
Energy at 0K-183.651569
Energy at 298.15K 
HF Energy-183.346871
Nuclear repulsion energy87.768955
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/STO-3G
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' 3566 3109 0.98 37.95 0.66 0.79
2 A' 3396 2961 3.79 47.57 0.12 0.21
3 A' 2076 1810 20.06 4.97 0.33 0.49
4 A' 1679 1464 6.52 13.36 0.72 0.84
5 A' 1508 1315 2.52 5.96 0.48 0.65
6 A' 1253 1093 1.46 3.62 0.63 0.77
7 A' 847 739 0.48 2.56 0.15 0.26
8 A' 604 527 1.19 0.46 0.41 0.58
9 A' 230 201 4.47 3.16 0.58 0.73
10 A" 1034 902 12.41 0.49 0.75 0.86
11 A" 830 724 0.16 4.54 0.75 0.86
12 A" 331 288 8.48 0.09 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8676.6 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 7565.1 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/STO-3G
ABC
1.71994 0.16808 0.15312

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.128 -1.581 0.000
N2 -0.716 -0.545 0.000
C3 0.000 0.727 0.000
N4 0.477 1.864 0.000
H5 -0.326 -2.590 0.000
H6 1.234 -1.518 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 N4 H5 H6
C11.33632.31163.46221.10601.1086
N21.33631.45982.68792.08152.1798
C32.31161.45981.23253.33272.5618
N43.46222.68791.23254.52503.4649
H51.10602.08153.33274.52501.8934
H61.10862.17982.56183.46491.8934

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 111.451 N2 C1 H5 116.605
N2 C1 H6 125.890 N2 C3 N4 173.396
H5 C1 H6 117.505
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability