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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD(T)=FULL/daug-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 CCSD(T)=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-94.460388
Energy at 298.15K-94.463301
HF Energy-94.020557
Nuclear repulsion energy32.912501
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/daug-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' 3606 3606        
2 A' 3475 3475        
3 A' 2938 2938        
4 A' 1702 1702        
5 A' 1439 1439        
6 A' 1401 1401        
7 A' 1069 1069        
8 A" 1157 1157        
9 A" 815 815        

Unscaled Zero Point Vibrational Energy (zpe) 8800.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8800.5 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/daug-cc-pVTZ
ABC
6.86003 1.13459 0.97357

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.787 0.000
N2 0.063 -0.525 0.000
H3 -0.998 1.088 0.000
H4 -0.758 -1.119 0.000
H5 0.941 -1.019 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31221.10282.07562.0081
N21.31221.93021.01331.0075
H31.10281.93022.21962.8630
H42.07561.01332.21961.7022
H52.00811.00752.86301.7022

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.894 C1 N2 H5 119.337
N2 C1 H3 105.796 H4 N2 H5 114.770
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability