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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP2/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/cc-pVTZ
 hartrees
Energy at 0K-94.378284
Energy at 298.15K-94.381208
HF Energy-94.018378
Nuclear repulsion energy32.942857
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 MP2/cc-pVTZ
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' 3636 3453 33.54      
2 A' 3487 3311 0.06      
3 A' 2993 2841 99.03      
4 A' 1692 1607 19.37      
5 A' 1461 1387 11.68      
6 A' 1409 1338 15.97      
7 A' 1077 1022 19.44      
8 A" 1189 1129 12.18      
9 A" 821 780 153.09      

Unscaled Zero Point Vibrational Energy (zpe) 8882.6 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 8434.0 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 MP2/cc-pVTZ
ABC
6.84750 1.13851 0.97620

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

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 -0.999 1.083 0.000
H4 -0.758 -1.120 0.000
H5 0.943 -1.016 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31001.10272.07512.0057
N21.31001.92591.01401.0083
H31.10271.92592.21582.8596
H42.07511.01402.21581.7034
H52.00571.00832.85961.7034

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.004 C1 N2 H5 119.231
N2 C1 H3 105.599 H4 N2 H5 114.765
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability