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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: QCISD(T)/TZVP

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)/TZVP
 hartrees
Energy at 0K-94.359740
Energy at 298.15K-94.362654
HF Energy-94.014954
Nuclear repulsion energy32.747281
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)/TZVP
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' 3598 3466        
2 A' 3442 3316        
3 A' 2931 2823        
4 A' 1711 1648        
5 A' 1435 1382        
6 A' 1409 1358        
7 A' 1078 1038        
8 A" 1159 1117        
9 A" 803 774        

Unscaled Zero Point Vibrational Energy (zpe) 8783.7 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 8460.5 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)/TZVP
ABC
6.77371 1.12415 0.96415

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.793 0.000
N2 0.063 -0.526 0.000
H3 -1.009 1.079 0.000
H4 -0.757 -1.131 0.000
H5 0.946 -1.021 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31931.10952.09122.0176
N21.31931.93011.01901.0120
H31.10951.93012.22342.8689
H42.09121.01902.22341.7068
H52.01761.01202.86891.7068

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.365 C1 N2 H5 119.278
N2 C1 H3 104.920 H4 N2 H5 114.357
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability