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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/6-31G*
 hartrees
Energy at 0K-94.282400
Energy at 298.15K-94.285303
HF Energy-93.972807
Nuclear repulsion energy32.569676
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 CCSD(T)/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' 3573 3437        
2 A' 3411 3282        
3 A' 2890 2780        
4 A' 1733 1667        
5 A' 1439 1384        
6 A' 1421 1367        
7 A' 1077 1036        
8 A" 1158 1114        
9 A" 793 763        

Unscaled Zero Point Vibrational Energy (zpe) 8746.8 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 8415.3 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 CCSD(T)/6-31G*
ABC
6.71570 1.11177 0.95386

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.798 0.000
N2 0.063 -0.528 0.000
H3 -1.018 1.081 0.000
H4 -0.753 -1.149 0.000
H5 0.952 -1.024 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32571.11742.11082.0272
N21.32571.93801.02531.0179
H31.11741.93802.24552.8828
H42.11081.02532.24551.7090
H52.02721.01792.88281.7090

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 127.292 C1 N2 H5 119.179
N2 C1 H3 104.665 H4 N2 H5 113.529
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability