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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD(T)/daug-cc-pVTZ

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)/daug-cc-pVTZ
 hartrees
Energy at 0K-94.424672
Energy at 298.15K-94.427571
HF Energy-94.020124
Nuclear repulsion energy32.775898
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)/daug-cc-pVTZ
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 3591        
2 A' 3445 3445        
3 A' 2916 2916        
4 A' 1687 1687        
5 A' 1421 1421        
6 A' 1393 1393        
7 A' 1064 1064        
8 A" 1146 1146        
9 A" 783 783        

Unscaled Zero Point Vibrational Energy (zpe) 8722.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8722.8 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)/daug-cc-pVTZ
ABC
6.79374 1.12533 0.96542

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

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 1.090 0.000
H4 -0.761 -1.123 0.000
H5 0.945 -1.021 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31821.10882.08352.0151
N21.31821.93771.01661.0104
H31.10881.93772.22582.8732
H42.08351.01662.22581.7086
H52.01511.01042.87321.7086

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.849 C1 N2 H5 119.254
N2 C1 H3 105.633 H4 N2 H5 114.898
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability