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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD/6-31G**

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/6-31G**
 hartrees
Energy at 0K-94.301245
Energy at 298.15K-94.304160
HF Energy-93.982935
Nuclear repulsion energy32.743989
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/6-31G**
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' 3682 3434 15.82      
2 A' 3534 3295 1.40      
3 A' 2964 2764 145.23      
4 A' 1750 1632 17.25      
5 A' 1456 1358 20.12      
6 A' 1441 1344 18.78      
7 A' 1093 1019 18.08      
8 A" 1175 1096 10.07      
9 A" 802 748 199.28      

Unscaled Zero Point Vibrational Energy (zpe) 8947.6 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 8344.6 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/6-31G**
ABC
6.80667 1.12145 0.96282

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.795 0.000
N2 0.063 -0.527 0.000
H3 -1.011 1.075 0.000
H4 -0.750 -1.136 0.000
H5 0.944 -1.019 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32131.10942.09472.0168
N21.32131.92821.01551.0098
H31.10941.92822.22672.8650
H42.09471.01552.22671.6979
H52.01681.00982.86501.6979

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.879 C1 N2 H5 119.196
N2 C1 H3 104.653 H4 N2 H5 113.925
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability