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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD(T)=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)=FULL/TZVP
 hartrees
Energy at 0K-94.394722
Energy at 298.15K-94.397639
HF Energy-94.015041
Nuclear repulsion energy32.780918
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 CCSD(T)=FULL/TZVP
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' 3596 3438        
2 A' 3438 3287        
3 A' 2933 2804        
4 A' 1712 1637        
5 A' 1438 1375        
6 A' 1417 1355        
7 A' 1082 1034        
8 A" 1163 1111        
9 A" 809 773        

Unscaled Zero Point Vibrational Energy (zpe) 8793.8 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 8406.9 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 CCSD(T)=FULL/TZVP
ABC
6.77743 1.12736 0.96658

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.792 0.000
N2 0.063 -0.526 0.000
H3 -1.008 1.078 0.000
H4 -0.758 -1.129 0.000
H5 0.946 -1.020 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31721.10862.08892.0157
N21.31721.92841.01911.0120
H31.10861.92842.22122.8672
H42.08891.01912.22121.7074
H52.01571.01202.86721.7074

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.310 C1 N2 H5 119.280
N2 C1 H3 104.974 H4 N2 H5 114.410
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability