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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: QCISD(T)/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)/Def2TZVPP
 hartrees
Energy at 0K-94.418968
Energy at 298.15K-94.421869
HF Energy-94.022047
Nuclear repulsion energy32.807262
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 QCISD(T)/Def2TZVPP
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' 3605 3605        
2 A' 3456 3456        
3 A' 2920 2920        
4 A' 1687 1687        
5 A' 1422 1422        
6 A' 1397 1397        
7 A' 1064 1064        
8 A" 1153 1153        
9 A" 784 784        

Unscaled Zero Point Vibrational Energy (zpe) 8743.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8743.7 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 QCISD(T)/Def2TZVPP
ABC
6.80391 1.12759 0.96728

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.791 0.000
N2 0.063 -0.527 0.000
H3 -1.005 1.085 0.000
H4 -0.759 -1.123 0.000
H5 0.944 -1.020 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31721.10812.08242.0133
N21.31721.93371.01541.0093
H31.10811.93372.22162.8687
H42.08241.01542.22161.7056
H52.01331.00932.86871.7056

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.949 C1 N2 H5 119.264
N2 C1 H3 105.420 H4 N2 H5 114.787
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability