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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD(T)/Def2TZVPP

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)/Def2TZVPP
 hartrees
Energy at 0K-94.418593
Energy at 298.15K-94.421495
HF Energy-94.022081
Nuclear repulsion energy32.819184
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)/Def2TZVPP
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 3606        
2 A' 3459 3459        
3 A' 2922 2922        
4 A' 1688 1688        
5 A' 1426 1426        
6 A' 1399 1399        
7 A' 1065 1065        
8 A" 1155 1155        
9 A" 785 785        

Unscaled Zero Point Vibrational Energy (zpe) 8751.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8751.8 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)/Def2TZVPP
ABC
6.80642 1.12863 0.96810

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.790 0.000
N2 0.063 -0.526 0.000
H3 -1.005 1.085 0.000
H4 -0.759 -1.122 0.000
H5 0.943 -1.020 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31651.10802.08152.0127
N21.31651.93321.01521.0092
H31.10801.93322.22102.8682
H42.08151.01522.22101.7054
H52.01271.00922.86821.7054

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 119.275
N2 C1 H3 105.441 H4 N2 H5 114.783
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability