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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD(T)=FULL/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)=FULL/6-31G*
 hartrees
Energy at 0K-94.289864
Energy at 298.15K-94.292769
HF Energy-93.972888
Nuclear repulsion energy32.594320
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)=FULL/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 3468        
2 A' 3411 3311        
3 A' 2893 2808        
4 A' 1734 1683        
5 A' 1442 1399        
6 A' 1423 1381        
7 A' 1078 1046        
8 A" 1160 1126        
9 A" 796 773        

Unscaled Zero Point Vibrational Energy (zpe) 8753.3 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 8496.8 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)=FULL/6-31G*
ABC
6.72281 1.11384 0.95553

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.797 0.000
N2 0.063 -0.527 0.000
H3 -1.017 1.081 0.000
H4 -0.753 -1.148 0.000
H5 0.951 -1.024 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32411.11692.10932.0259
N21.32411.93741.02511.0178
H31.11691.93742.24512.8820
H42.10931.02512.24511.7086
H52.02591.01782.88201.7086

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 127.293 C1 N2 H5 119.199
N2 C1 H3 104.741 H4 N2 H5 113.508
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability