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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-94.307461
Energy at 298.15K-94.310358
HF Energy-93.988879
Nuclear repulsion energy32.571372
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/cc-pVDZ
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' 3619 3428 22.59      
2 A' 3468 3285 1.06      
3 A' 2919 2766 143.31      
4 A' 1689 1600 17.68      
5 A' 1446 1370 13.98      
6 A' 1407 1332 16.96      
7 A' 1067 1011 17.47      
8 A" 1159 1098 11.59      
9 A" 762 721 158.72      

Unscaled Zero Point Vibrational Energy (zpe) 8767.7 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 8305.6 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/cc-pVDZ
ABC
6.65842 1.11499 0.95506

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.064 0.796 0.000
N2 0.064 -0.528 0.000
H3 -1.024 1.084 0.000
H4 -0.759 -1.139 0.000
H5 0.952 -1.026 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32381.12532.10232.0273
N21.32381.94491.02451.0188
H31.12531.94492.23912.8915
H42.10231.02452.23911.7147
H52.02731.01882.89151.7147

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.612 C1 N2 H5 119.284
N2 C1 H3 104.857 H4 N2 H5 114.104
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability