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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD(T)=FULL/aug-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)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-94.458256
Energy at 298.15K-94.461167
HF Energy-94.020408
Nuclear repulsion energy32.904181
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/aug-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' 3606 3475        
2 A' 3470 3344        
3 A' 2958 2851        
4 A' 1702 1640        
5 A' 1436 1384        
6 A' 1402 1351        
7 A' 1067 1029        
8 A" 1158 1116        
9 A" 798 769        

Unscaled Zero Point Vibrational Energy (zpe) 8798.5 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 8479.1 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/aug-cc-pVTZ
ABC
6.86551 1.13344 0.97283

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.788 0.000
N2 0.063 -0.525 0.000
H3 -0.997 1.087 0.000
H4 -0.758 -1.120 0.000
H5 0.941 -1.018 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31311.10112.07702.0085
N21.31311.92931.01361.0076
H31.10111.92932.22012.8617
H42.07701.01362.22011.7024
H52.00851.00762.86171.7024

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.942 C1 N2 H5 119.291
N2 C1 H3 105.762 H4 N2 H5 114.767
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability