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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: QCISD(T)=FULL/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 QCISD(T)=FULL/6-31G*
 hartrees
Energy at 0K-94.290208
Energy at 298.15K-94.293112
HF Energy-93.972853
Nuclear repulsion energy32.582791
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(T)=FULL/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' 3572 3572        
2 A' 3409 3409        
3 A' 2890 2890        
4 A' 1733 1733        
5 A' 1438 1438        
6 A' 1420 1420        
7 A' 1077 1077        
8 A" 1158 1158        
9 A" 795 795        

Unscaled Zero Point Vibrational Energy (zpe) 8745.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8745.3 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 QCISD(T)=FULL/6-31G*
ABC
6.72074 1.11281 0.95473

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/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 -1.017 1.081 0.000
H4 -0.753 -1.149 0.000
H5 0.952 -1.024 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32481.11712.11022.0264
N21.32481.93781.02521.0178
H31.11711.93782.24572.8824
H42.11021.02522.24571.7086
H52.02641.01782.88241.7086

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 127.307 C1 N2 H5 119.187
N2 C1 H3 104.719 H4 N2 H5 113.505
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability