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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: QCISD/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 QCISD/Def2TZVPP
 hartrees
Energy at 0K-94.403998
Energy at 298.15K-94.406906
HF Energy-94.022382
Nuclear repulsion energy32.898887
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/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' 3640 3640 27.91      
2 A' 3501 3501 0.11      
3 A' 2948 2948 103.07      
4 A' 1708 1708 22.44      
5 A' 1439 1439 19.74      
6 A' 1414 1414 15.72      
7 A' 1078 1078 18.20      
8 A" 1161 1161 11.34      
9 A" 789 789 159.94      

Unscaled Zero Point Vibrational Energy (zpe) 8838.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8838.8 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 QCISD/Def2TZVPP
ABC
6.84773 1.13367 0.97265

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.788 0.000
N2 0.063 -0.525 0.000
H3 -1.001 1.086 0.000
H4 -0.758 -1.118 0.000
H5 0.940 -1.020 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31311.10552.07482.0091
N21.31311.93141.01231.0069
H31.10551.93142.21732.8644
H42.07481.01232.21731.7009
H52.00911.00692.86441.7009

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.814 C1 N2 H5 119.401
N2 C1 H3 105.659 H4 N2 H5 114.784
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability