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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD(T)/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(T)/6-31G**
 hartrees
Energy at 0K-94.310761
Energy at 298.15K-94.313671
HF Energy-93.982642
Nuclear repulsion energy32.667857
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)/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' 3657 3468        
2 A' 3497 3317        
3 A' 2940 2789        
4 A' 1737 1648        
5 A' 1440 1366        
6 A' 1425 1352        
7 A' 1082 1026        
8 A" 1168 1108        
9 A" 796 755        

Unscaled Zero Point Vibrational Energy (zpe) 8870.9 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 8414.0 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)/6-31G**
ABC
6.77575 1.11599 0.95818

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.797 0.000
N2 0.063 -0.528 0.000
H3 -1.014 1.072 0.000
H4 -0.750 -1.141 0.000
H5 0.946 -1.021 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32511.11142.10142.0210
N21.32511.92881.01781.0114
H31.11141.92882.22892.8675
H42.10141.01782.22891.7000
H52.02101.01142.86751.7000

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 127.029 C1 N2 H5 119.157
N2 C1 H3 104.336 H4 N2 H5 113.814
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability