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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: CISD/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CISD/daug-cc-pVTZ
 hartrees
Energy at 0K-188.845581
Energy at 298.15K 
HF Energy-188.169424
Nuclear repulsion energy118.461126
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 CISD/daug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CISD/daug-cc-pVTZ
ABC
1.47074 0.13431 0.12485

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/daug-cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.312 0.583 0.023
C2 -0.312 -0.583 0.023
N3 -0.312 1.840 -0.099
N4 0.312 -1.840 -0.099
H5 1.388 0.622 0.025
H6 -1.388 -0.622 0.025
H7 -1.310 1.780 -0.058
H8 1.310 -1.780 -0.058
H9 0.008 2.494 0.588
H10 -0.008 -2.494 0.588

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.32191.40812.42561.07722.08352.01732.56632.01583.1446
C21.32192.42561.40812.08351.07722.56632.01733.14462.0158
N31.40812.42563.73162.09442.68971.00133.96631.00134.3983
N42.42561.40813.73162.68972.09443.96631.00134.39831.0013
H51.07722.08352.09442.68973.04232.93742.40452.39303.4607
H62.08351.07722.68972.09443.04232.40452.93743.46072.3930
H72.01732.56631.00133.96632.93742.40454.42001.63274.5143
H82.56632.01733.96631.00132.40452.93744.42004.51431.6327
H92.01583.14461.00134.39832.39303.46071.63274.51434.9881
H103.14462.01584.39831.00133.46072.39304.51431.63274.9881

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.343 C1 C2 H6 120.210
C1 N3 H7 112.609 C1 N3 H9 112.480
C2 C1 N3 125.343 C2 C1 H5 120.210
C2 N4 H8 112.609 C2 N4 H10 112.480
N3 C1 H5 114.199 N4 C2 H6 114.199
H7 N3 H9 109.229 H8 N4 H10 109.229
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability