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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CISD/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 CISD/Def2TZVPP
 hartrees
Energy at 0K-94.372306
Energy at 298.15K-94.375230
HF Energy-94.022823
Nuclear repulsion energy33.079330
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 CISD/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' 3715 3715 31.59      
2 A' 3586 3586 0.42      
3 A' 3024 3024 97.14      
4 A' 1743 1743 29.16      
5 A' 1477 1477 21.15      
6 A' 1442 1442 18.56      
7 A' 1101 1101 18.39      
8 A" 1188 1188 11.04      
9 A" 812 812 167.31      

Unscaled Zero Point Vibrational Energy (zpe) 9044.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9044.0 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 CISD/Def2TZVPP
ABC
6.93013 1.14588 0.98329

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.783 0.000
N2 0.063 -0.523 0.000
H3 -0.994 1.086 0.000
H4 -0.756 -1.109 0.000
H5 0.935 -1.016 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30561.09922.06111.9990
N21.30561.92501.00661.0020
H31.09921.92502.20812.8530
H42.06111.00662.20811.6934
H51.99901.00202.85301.6934

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.606 C1 N2 H5 119.469
N2 C1 H3 106.034 H4 N2 H5 114.925
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability