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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD(T)/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)/TZVP
 hartrees
Energy at 0K-94.359297
Energy at 298.15K-94.362212
HF Energy-94.014993
Nuclear repulsion energy32.760568
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)/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' 3600 3465        
2 A' 3445 3315        
3 A' 2933 2823        
4 A' 1712 1648        
5 A' 1436 1383        
6 A' 1415 1362        
7 A' 1079 1039        
8 A" 1161 1117        
9 A" 805 774        

Unscaled Zero Point Vibrational Energy (zpe) 8792.3 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 8462.6 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 CCSD(T)/TZVP
ABC
6.77624 1.12533 0.96506

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/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 -1.009 1.079 0.000
H4 -0.757 -1.130 0.000
H5 0.946 -1.021 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31851.10932.09032.0169
N21.31851.92961.01881.0119
H31.10931.92962.22282.8685
H42.09031.01882.22281.7066
H52.01691.01192.86851.7066

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.356 C1 N2 H5 119.288
N2 C1 H3 104.943 H4 N2 H5 114.356
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability