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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: QCISD(T)=FULL/aug-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 QCISD(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-94.458634
Energy at 298.15K-94.461544
HF Energy-94.020384
Nuclear repulsion energy32.892669
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/aug-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' 3605 3605        
2 A' 3468 3468        
3 A' 2957 2957        
4 A' 1701 1701        
5 A' 1432 1432        
6 A' 1400 1400        
7 A' 1066 1066        
8 A" 1157 1157        
9 A" 796 796        

Unscaled Zero Point Vibrational Energy (zpe) 8790.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8790.6 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/aug-cc-pVTZ
ABC
6.86336 1.13241 0.97203

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVTZ

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 -0.997 1.087 0.000
H4 -0.758 -1.121 0.000
H5 0.941 -1.018 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31381.10122.07782.0091
N21.31381.92981.01371.0076
H31.10121.92982.22062.8622
H42.07781.01372.22061.7026
H52.00911.00762.86221.7026

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.946 C1 N2 H5 119.283
N2 C1 H3 105.745 H4 N2 H5 114.771
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability