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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD=FULL/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=FULL/Def2TZVPP
 hartrees
Energy at 0K-94.441210
Energy at 298.15K-94.444124
HF Energy-94.022565
Nuclear repulsion energy32.975919
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=FULL/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' 3641 3641 28.32      
2 A' 3504 3504 0.03      
3 A' 2954 2954 99.55      
4 A' 1714 1714 24.14      
5 A' 1450 1450 19.39      
6 A' 1421 1421 16.83      
7 A' 1084 1084 18.23      
8 A" 1170 1170 11.24      
9 A" 799 799 160.41      

Unscaled Zero Point Vibrational Energy (zpe) 8868.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8868.3 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=FULL/Def2TZVPP
ABC
6.87706 1.13949 0.97752

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.786 0.000
N2 0.063 -0.524 0.000
H3 -0.998 1.085 0.000
H4 -0.757 -1.115 0.000
H5 0.939 -1.018 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30941.10272.06992.0051
N21.30941.92751.01091.0057
H31.10271.92752.21332.8594
H42.06991.01092.21331.6987
H52.00511.00572.85941.6987

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.782 C1 N2 H5 119.442
N2 C1 H3 105.770 H4 N2 H5 114.776
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability