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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: QCISD(T)/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 QCISD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-94.424288
Energy at 298.15K-94.427189
HF Energy-94.019960
Nuclear repulsion energy32.763814
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 QCISD(T)/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' 3591 3471        
2 A' 3444 3329        
3 A' 2916 2819        
4 A' 1688 1632        
5 A' 1418 1371        
6 A' 1391 1345        
7 A' 1065 1029        
8 A" 1146 1108        
9 A" 777 752        

Unscaled Zero Point Vibrational Energy (zpe) 8717.2 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 8427.8 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 QCISD(T)/aug-cc-pVTZ
ABC
6.79406 1.12407 0.96450

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-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 -0.528 0.000
H3 -1.005 1.090 0.000
H4 -0.761 -1.123 0.000
H5 0.945 -1.022 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31911.10882.08452.0161
N21.31911.93801.01671.0105
H31.10881.93802.22632.8736
H42.08451.01672.22631.7083
H52.01611.01052.87361.7083

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.871 C1 N2 H5 119.276
N2 C1 H3 105.598 H4 N2 H5 114.853
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability