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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD(T)/cc-pVDZ

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)/cc-pVDZ
 hartrees
Energy at 0K-94.317178
Energy at 298.15K-94.320068
HF Energy-93.988482
Nuclear repulsion energy32.486666
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)/cc-pVDZ
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' 3591 3515        
2 A' 3429 3356        
3 A' 2894 2832        
4 A' 1673 1637        
5 A' 1424 1394        
6 A' 1394 1364        
7 A' 1054 1032        
8 A" 1151 1126        
9 A" 755 739        

Unscaled Zero Point Vibrational Energy (zpe) 8681.9 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 8497.9 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)/cc-pVDZ
ABC
6.62690 1.10890 0.94995

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.064 0.799 0.000
N2 0.064 -0.529 0.000
H3 -1.028 1.082 0.000
H4 -0.758 -1.144 0.000
H5 0.954 -1.028 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32791.12762.11002.0321
N21.32791.94601.02711.0206
H31.12761.94602.24262.8947
H42.11001.02712.24261.7168
H52.03211.02062.89471.7168

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.804 C1 N2 H5 119.253
N2 C1 H3 104.543 H4 N2 H5 113.942
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability